Merge branch 'master' of github.com:TREX-CoE/qmckl

2024-11-20 13:02:42 +01:00 · 2021-10-28 17:59:24 +02:00 · 2021-10-28 17:59:24 +02:00 · da8469eb38
commit da8469eb38
parent fd38bb09b9 d36810ce37
49 changed files with 71075 additions and 646 deletions
--- a/.github/workflows/gh-pages.yml
+++ b/.github/workflows/gh-pages.yml
@ -24,7 +24,7 @@ jobs:
        run: ./autogen.sh

      - name: ./configure
-        run: QMCKL_DEVEL=1 ./configure --enable-silent-rules --enable-maintainer-mode
+        run: QMCKL_DEVEL=1 ./configure --enable-silent-rules --enable-maintainer-mode --without-trexio

      - name: make
        run: make -j 8 html
--- a/.github/workflows/test-build.yml
+++ b/.github/workflows/test-build.yml
@ -14,29 +14,49 @@ jobs:

    steps:
    - uses: actions/checkout@v2
-    - name: install dependencies
+
+    - name: Install dependencies
      run: sudo apt-get install emacs autoconf libhdf5-dev
-    - name: install trexio
+
+    - name: Install trexio
      run: |
-        wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz
-        tar -zxf trexio-1.0.0.tar.gz
-        cd trexio-1.0.0
-        ./configure 
+        export VERSION=1.1.0
+        wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
+        tar -zxf trexio-${VERSION}.tar.gz
+        cd trexio-${VERSION}
+        ./configure --prefix=/usr
        make -j 8
-        sudo make install  
-    - name: Run test
+        sudo make install
+
+    - name: Build
      run: |
        ./autogen.sh
        QMCKL_DEVEL=1 ./configure --enable-silent-rules --enable-maintainer-mode --enable-debug
        make -j 8
+
+    - name: Run test
+      run: |
        make -j check
-        make distcheck
+
    - name: Archive test log file
+      if: failure()
      uses: actions/upload-artifact@v2
      with:
-        name: test-suite.log
+        name: test-report
        path: test-suite.log

+    - name: Dist test
+      run: |
+        make distcheck
+
+    - name: Archive test log file
+      if: failure()
+      uses: actions/upload-artifact@v2
+      with:
+        name: dist-report
+        path: test-suite.log
+
+
 #  x86_macos:
 #
 #    runs-on: macos-latest
@ -54,9 +74,9 @@ jobs:
 #        wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz
 #        tar -zxf trexio-1.0.0.tar.gz
 #        cd trexio-1.0.0
-#        ./configure 
+#        ./configure
 #        make -j 8
-#        sudo make install  
+#        sudo make install
 #    - name: Run test
 #      run: |
 #        ./autogen.sh
--- a/.github/workflows/vfc_test_workflow.yml
+++ b/.github/workflows/vfc_test_workflow.yml
@ -0,0 +1,61 @@
+# This workflow will be executed when master is updated:
+# it will run the configured tests and upload the results on vfc_ci_master.
+
+name: "Verificarlo CI (master)"
+
+on:
+  # Triggers the workflow when master is updated
+  push:
+    branches: [ master ]
+
+  workflow_dispatch:
+
+
+jobs:
+  run_verificarlo_tests:
+    runs-on: ubuntu-latest
+    container: verificarlo/verificarlo
+
+    steps:
+      - uses: actions/checkout@v2
+        with:
+            fetch-depth: 0
+
+      - name: Install dependencies
+        run: |
+          ln -s /usr/bin/python3 /usr/bin/python
+          apt update
+          apt -y install emacs pkg-config wget libhdf5-dev
+
+      - name: Install trexio
+        run: |
+          export VERSION=1.1.0
+          wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
+          tar -zxf trexio-${VERSION}.tar.gz
+          cd trexio-${VERSION}
+          ./configure --prefix=/usr
+          make -j 8
+          sudo make install
+
+      - name: Run tests
+        run: vfc_ci test -g -r
+
+      - name: Commit test results
+        run: |
+          git_hash=$(git rev-parse --short "$GITHUB_SHA")
+
+          git config --local user.email "action@github.com"
+          git config --local user.name "GitHub Action"
+
+          git checkout vfc_ci_master
+          mkdir -p vfcruns
+          mv *.vfcrun.h5 vfcruns
+          git add vfcruns/*
+          git commit -m "[auto] New test results for commit ${git_hash}"
+          git push
+
+      - name: Upload raw results as artifacts
+        uses: actions/upload-artifact@v2
+        with:
+          name: ${{github.sha}}.vfcraw
+          path: ./*.vfcraw.h5
--- a/.gitignore
+++ b/.gitignore
@ -13,6 +13,8 @@ config.status
 config.sub
 configure
 generated.mk
+.vfcwrapper.o
+libtool
 m4/libtool.m4
 m4/ltoptions.m4
 m4/ltsugar.m4
@ -20,6 +22,7 @@ m4/ltversion.m4
 m4/lt~obsolete.m4
 qmckl-*.tar.gz
 qmckl.mod
+qmckl_probes_f.mod
 qmckl.pc
 stamp-h1
 tools/compile
--- a/Makefile.am
+++ b/Makefile.am
@ -30,7 +30,6 @@
 # OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
 # OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

-
 ACLOCAL_AMFLAGS = -I m4

 VERSION_MAJOR   = @VERSION_MAJOR@
@ -38,7 +37,7 @@ VERSION_MINOR   = @VERSION_MINOR@
 VERSION_PATCH   = @VERSION_PATCH@

 SUBDIRS =
-CLEANFILES = qmckl.mod
+CLEANFILES = qmckl.mod qmckl_verificarlo_f.mod
 EXTRA_DIST =

 pkgconfigdir = $(libdir)/pkgconfig
@ -54,19 +53,23 @@ src_qmckl_f   = src/qmckl_f.f90
 src_qmckl_fo  = src/qmckl_f.o
 header_tests  = tests/chbrclf.h tests/n2.h

-fortrandir = $(datadir)/$(PACKAGE_NAME)/fortran/
+
+fortrandir = $(datadir)/qmckl/fortran/
+
 dist_fortran_DATA = $(qmckl_f)

-AM_CPPFLAGS = -I$(srcdir)/src -I$(srcdir)/include
+AM_CPPFLAGS  = -I$(srcdir)/src -I$(srcdir)/include
+AM_CPPFLAGS += -DQMCKL_TEST_DIR="\"$(abs_srcdir)/share/qmckl/test_data/\""
+

 lib_LTLIBRARIES = src/libqmckl.la
 src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(header_tests)

 export qmckl_f qmckl_h srcdir

-CLEANFILES+=$(test_qmckl_f) $(src_qmckl_f) $(test_qmckl_o) $(src_qmckl_o) 
+CLEANFILES+=$(test_qmckl_f) $(src_qmckl_f) $(test_qmckl_o) $(src_qmckl_o)

-htmlize_el=share/doc/qmckl/html/htmlize.el
+htmlize_el=$(srcdir)/share/doc/qmckl/html/htmlize.el

 include generated.mk

@ -105,6 +108,11 @@ doc: html text

 if QMCKL_DEVEL

+
+if VFC_CI
+AM_LDFLAGS=-lvfc_probes -lvfc_probes_f
+endif
+
 dist_src_DATA = $(ORG_FILES) $(TANGLED_FILES) $(EXPORTED_FILES)

 BUILT_SOURCES = $(C_FILES) $(F_FILES) $(FH_FUNC_FILES) $(FH_TYPE_FILES) $(H_FUNC_FILES) $(H_TYPE_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(qmckl_f) $(qmckl_h) $(header_tests)
@ -112,17 +120,17 @@ BUILT_SOURCES = $(C_FILES) $(F_FILES) $(FH_FUNC_FILES) $(FH_TYPE_FILES) $(H_FUNC
 CLEANFILES += $(BUILT_SOURCES) $(C_TEST_FILES) $(F_TEST_FILES) $(TANGLED_FILES) $(C_TEST_FILES) $(F_TEST_FILES) $(qmckl_f) $(qmckl_h) $(HTML_FILES) $(TEXT_FILES) share/doc/qmckl/html/index.html $(EXPORTED_FILES) $(header_tests)

 EXTRA_DIST +=                 \
-    tools/build_doc.sh        \
-    tools/build_makefile.py   \
-    tools/build_qmckl_f.sh    \
-    tools/build_qmckl_h.sh    \
-    tools/config_doc.el       \
-    tools/config_tangle.el    \
-    tools/init.el             \
-    tools/install_htmlize.sh  \
-    tools/lib.org             \
-    tools/tangle.sh           \
-    tools/theme.setup
+    $(srcdir)/tools/build_doc.sh        \
+    $(srcdir)/tools/build_makefile.py   \
+    $(srcdir)/tools/build_qmckl_f.sh    \
+    $(srcdir)/tools/build_qmckl_h.sh    \
+    $(srcdir)/tools/config_doc.el       \
+    $(srcdir)/tools/config_tangle.el    \
+    $(srcdir)/tools/init.el             \
+    $(srcdir)/tools/install_htmlize.sh  \
+    $(srcdir)/tools/lib.org             \
+    $(srcdir)/tools/tangle.sh           \
+    $(srcdir)/tools/theme.setup


 ## Silent
@ -134,7 +142,7 @@ export_verbose_0 = @echo "  DOC      $@";

 tangle_verbose   = $(tangle_verbose_@AM_V@)
 tangle_verbose_  = $(tangle_verbose_@AM_DEFAULT_V@)
-tangle_verbose_0 = @echo "  TANGLE   $<";
+tangle_verbose_0 = @echo "  ORG      $<";

 cat_h_verbose   = $(cat_h_verbose_@AM_V@)
 cat_h_verbose_  = $(cat_h_verbose_@AM_DEFAULT_V@)
@ -156,14 +164,14 @@ $(htmlize_el):
 	$(srcdir)/tools/install_htmlize.sh $(htmlize_el)

 tests/chbrclf.h: $(qmckl_h)
-	
+
 tests/n2.h: $(qmckl_h)

 generated.mk: $(ORG_FILES)
 	$(PYTHON) $(srcdir)/tools/build_makefile.py

 cppcheck: cppcheck.out
-	
+
 cppcheck.out: $(qmckl_h)
 	cd src/ && \
 	cppcheck --addon=cert -q --error-exitcode=0  \
@ -173,7 +181,6 @@ cppcheck.out: $(qmckl_h)
          --language=c --std=c99 -rp --platform=unix64  \
          -I../include *.c *.h 2>../$@

-
 .PHONY: cppcheck

 endif
--- a/README.md
+++ b/README.md
@ -46,6 +46,23 @@ sudo make install
 sudo make installcheck
 ```

+## Verificarlo CI
+
+Since Verificarlo should not be a dependency of QMCkl, all Verificarlo
+functions are called only when the support is explicitely enabled (and ignored
+by the preprocessor otherwise). To enable vfc_ci support, the library should be
+configured with the following command :
+
+```
+QMCKL_DEVEL=1 ./configure --prefix=$PWD/_install \ --enable-silent-rules --enable-maintainer-mode --enable-vfc_ci --host=x86_64 \ CC="verificarlo-f" FC="verificarlo-f"
+```
+
+where CC and FC are set to verificarlo-f, and support is explicitely enabled
+with the --enable-vfc_ci flag. Configuring the library with the "standard"
+command will cause all calls to Verificarlo related functions to be ignored,
+and the library will be built as usual.
+
+
 ------------------------------

 ![European flag](https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg)
--- a/TODO.org
+++ b/TODO.org
@ -1,21 +0,0 @@
-* Set up CI on Travis
-* Write tests
-
-* malloc/free : Parameters for accelerators?
-We should define qmckl_malloc and qmckl_free just to give the
-possibility of the HPC implementations to define how they allocate the
-memory (on CPU or GPU, using alternatives to malloc/free, etc).
-A possibility could be to pass the id of a NUMA domain as a parameter of
-qmckl_malloc, where the domain id is something obtained from the
-context.
-
-
-* TRANSA, TRANSB
-* Performance info
-* Benchmark interpolation of basis functions
-* Complex numbers
-* Adjustable number for derivatives (1,2,3)
-
-* Put pictures
-* Make the Makefile part of the documented code ?
-* Put the data-flow graph in the code.
--- a/configure.ac
+++ b/configure.ac
@ -4,24 +4,24 @@
 # QMCkl - Quantum Monte Carlo kernel library
 #
 # BSD 3-Clause License
-# 
+#
 # Copyright (c) 2020, TREX Center of Excellence
 # All rights reserved.
-# 
+#
 # Redistribution and use in source and binary forms, with or without
 # modification, are permitted provided that the following conditions are met:
-# 
+#
 # 1. Redistributions of source code must retain the above copyright notice, this
 #    list of conditions and the following disclaimer.
-# 
+#
 # 2. Redistributions in binary form must reproduce the above copyright notice,
 #    this list of conditions and the following disclaimer in the documentation
 #    and/or other materials provided with the distribution.
-# 
+#
 # 3. Neither the name of the copyright holder nor the names of its
 #    contributors may be used to endorse or promote products derived from
 #    this software without specific prior written permission.
-# 
+#
 # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
 # AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
 # IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
@ -49,9 +49,9 @@ AC_CONFIG_MACRO_DIR([m4])
 VERSION_MAJOR=`echo ${PACKAGE_VERSION} | cut -d. -f1`
 VERSION_MINOR=`echo ${PACKAGE_VERSION} | cut -d. -f2`
 VERSION_PATCH=`echo ${PACKAGE_VERSION} | cut -d. -f3 | cut -d- -f1`
-AC_DEFINE_UNQUOTED(QMCKL_VERSION_MAJOR, [$VERSION_MAJOR], [major version])
-AC_DEFINE_UNQUOTED(QMCKL_VERSION_MINOR, [$VERSION_MINOR], [minor version])
-AC_DEFINE_UNQUOTED(QMCKL_VERSION_PATCH, [$VERSION_PATCH], [patch version])
+AC_DEFINE_UNQUOTED([QMCKL_VERSION_MAJOR], [$VERSION_MAJOR], [major version])
+AC_DEFINE_UNQUOTED([QMCKL_VERSION_MINOR], [$VERSION_MINOR], [minor version])
+AC_DEFINE_UNQUOTED([QMCKL_VERSION_PATCH], [$VERSION_PATCH], [patch version])
 AC_SUBST([VERSION_MAJOR])
 AC_SUBST([VERSION_MINOR])
 AC_SUBST([VERSION_PATCH])
@ -92,12 +92,30 @@ AC_CHECK_LIB([pthread], [pthread_create])
 # OpenMP
 #AC_ARG_WITH(openmp, [AC_HELP_STRING([--with-openmp],[enable OpenMP])], with_omp=$withval, with_omp=no)
 #if test "x$with_omp" = xyes; then
-#   AC_DEFINE([USE_OPENMP], [1], [Define to use OpenMP threading.])
+#   AC_DEFINE([HAVE_OPENMP], [1], [Define to use OpenMP threading.])
 #   AX_OPENMP([],
 #    [AC_MSG_ERROR([Could not find OpenMP flags; configure with --without-openmp])])
 #   CFLAGS="${CFLAGS} ${OPENMP_CFLAGS}"
 #fi

+# TREXIO
+
+AC_ARG_WITH(trexio, [AC_HELP_STRING([--without-trexio],[disable support for TREXIO])],
+            with_trexio=$withval, with_trexio=yes)
+
+AS_IF([test "x$with_trexio" != xno], [
+  AC_DEFINE([HAVE_TREXIO], [1], [Define if your have libtrexio])
+  ARGS="${ARGS} trexio"
+  AC_CHECK_LIB([trexio], [trexio_open],
+       [],
+       [AS_IF([test "x$with_trexio" != xcheck],
+       [PKG_CHECK_MODULES([TREXIO], [trexio]) ])
+  ])
+])
+
+PKG_CFLAGS="$PKG_CFLAGS $TREXIO_CFLAGS"
+PKG_LIBS="$PKG_LIBS $TREXIO_LIBS"
+
 ## BLAS
 #AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])

@ -167,7 +185,7 @@ AC_TYPE_UINT64_T
 # Checks for library functions.

 ## qmckl
-AC_FUNC_MALLOC
+# AC_FUNC_MALLOC
 AC_CHECK_FUNCS([memset strerror])

 # Development mode
@ -196,11 +214,35 @@ if test "x${QMCKL_DEVEL}" != "x"; then

 fi

+# Enable Verificarlo tests
+AC_ARG_ENABLE([vfc_ci],
+[  --enable-vfc_ci    Build the library with vfc_ci support],
+[case "${enableval}" in
+  yes) vfc_ci=true &&  FCFLAGS="-D VFC_CI $FCFLAGS" && CFLAGS="-D VFC_CI $CFLAGS";;
+  no)  vfc_ci=false ;;
+  *) AC_MSG_ERROR([bad value ${enableval} for --enable_vfc_ci]) ;;
+esac],[vfc_ci=false])
+AM_CONDITIONAL([VFC_CI], [test x$vfc_ci = xtrue])
+
+# Enable Fortran preprocessor
+if test "$FC" = "gfortran"; then
+  AC_MSG_NOTICE(gfortran detected)
+  # Arguments order is important here
+  FCFLAGS="-cpp $FCFLAGS"
+fi
+
+if test "$FC" = "verificarlo-f"; then
+  AC_MSG_NOTICE(verificarlo-f detected)
+  # Arguments order is important here
+  FCFLAGS="-Mpreprocess $FCFLAGS"
+fi
+
 #PKG-CONFIG
 #mkl-dynamic-lp64-seq

-LIBS="${LAPACK_LIBS} ${BLAS_LIBS} ${LIBS}"
-PKG_LIBS="${PKG_LIBS} ${LIBS}"
+PKG_LIBS="$PKG_LIBS $LIBS"
+LIBS="$LAPACK_LIBS $BLAS_LIBS $PKG_LIBS"
+CFLAGS="$CFLAGS $PKG_CFLAGS"
 AC_SUBST([PKG_LIBS])
 AC_SUBST([PKG_CFLAGS])
 AC_SUBST([HAS_CPPCHECK])
@ -237,4 +279,3 @@ where the optional <target> is:
  check         - run tests
  install       - install ${PACKAGE_NAME}
 --------------------------------------------------"
-
--- a/include/config.h.in
+++ b/include/config.h.in
@ -1,160 +0,0 @@
-/* include/config.h.in.  Generated from configure.ac by autoheader.  */
-
-/* Define to turn on debugging checks */
-#undef DEBUG
-
-/* Define when using the profiler tool */
-#undef ENABLE_PROF
-
-/* Define to 1 if your Fortran compiler doesn't accept -c and -o together. */
-#undef FC_NO_MINUS_C_MINUS_O
-
-/* Define to 1 if you have the <assert.h> header file. */
-#undef HAVE_ASSERT_H
-
-/* Define to 1 if you have the <dlfcn.h> header file. */
-#undef HAVE_DLFCN_H
-
-/* Define to 1 if you have the <errno.h> header file. */
-#undef HAVE_ERRNO_H
-
-/* Define to 1 if you have the <inttypes.h> header file. */
-#undef HAVE_INTTYPES_H
-
-/* Define to 1 if you have the `efence' library (-lefence). */
-#undef HAVE_LIBEFENCE
-
-/* Define to 1 if you have the `m' library (-lm). */
-#undef HAVE_LIBM
-
-/* Define to 1 if you have the `pthread' library (-lpthread). */
-#undef HAVE_LIBPTHREAD
-
-/* Define to 1 if your system has a GNU libc compatible `malloc' function, and
-   to 0 otherwise. */
-#undef HAVE_MALLOC
-
-/* Define to 1 if you have the <malloc.h> header file. */
-#undef HAVE_MALLOC_H
-
-/* Define to 1 if you have the <math.h> header file. */
-#undef HAVE_MATH_H
-
-/* Define to 1 if you have the <memory.h> header file. */
-#undef HAVE_MEMORY_H
-
-/* Define to 1 if you have the `memset' function. */
-#undef HAVE_MEMSET
-
-/* Define to 1 if you have the <pthread.h> header file. */
-#undef HAVE_PTHREAD_H
-
-/* Define to 1 if you have the <stdbool.h> header file. */
-#undef HAVE_STDBOOL_H
-
-/* Define to 1 if you have the <stdint.h> header file. */
-#undef HAVE_STDINT_H
-
-/* Define to 1 if you have the <stdio.h> header file. */
-#undef HAVE_STDIO_H
-
-/* Define to 1 if you have the <stdlib.h> header file. */
-#undef HAVE_STDLIB_H
-
-/* Define to 1 if you have the `strerror' function. */
-#undef HAVE_STRERROR
-
-/* Define to 1 if you have the <strings.h> header file. */
-#undef HAVE_STRINGS_H
-
-/* Define to 1 if you have the <string.h> header file. */
-#undef HAVE_STRING_H
-
-/* Define to 1 if you have the <sys/stat.h> header file. */
-#undef HAVE_SYS_STAT_H
-
-/* Define to 1 if you have the <sys/types.h> header file. */
-#undef HAVE_SYS_TYPES_H
-
-/* Define to 1 if you have the <unistd.h> header file. */
-#undef HAVE_UNISTD_H
-
-/* Define to 1 if the system has the type `_Bool'. */
-#undef HAVE__BOOL
-
-/* Define to the sub-directory where libtool stores uninstalled libraries. */
-#undef LT_OBJDIR
-
-/* Define to use debugging malloc/free */
-#undef MALLOC_TRACE
-
-/* Define to 1 if your C compiler doesn't accept -c and -o together. */
-#undef NO_MINUS_C_MINUS_O
-
-/* Name of package */
-#undef PACKAGE
-
-/* Define to the address where bug reports for this package should be sent. */
-#undef PACKAGE_BUGREPORT
-
-/* Define to the full name of this package. */
-#undef PACKAGE_NAME
-
-/* Define to the full name and version of this package. */
-#undef PACKAGE_STRING
-
-/* Define to the one symbol short name of this package. */
-#undef PACKAGE_TARNAME
-
-/* Define to the home page for this package. */
-#undef PACKAGE_URL
-
-/* Define to the version of this package. */
-#undef PACKAGE_VERSION
-
-/* major version */
-#undef QMCKL_VERSION_MAJOR
-
-/* minor version */
-#undef QMCKL_VERSION_MINOR
-
-/* patch version */
-#undef QMCKL_VERSION_PATCH
-
-/* Define to 1 if you have the ANSI C header files. */
-#undef STDC_HEADERS
-
-/* Version number of package */
-#undef VERSION
-
-/* Define for Solaris 2.5.1 so the uint32_t typedef from <sys/synch.h>,
-   <pthread.h>, or <semaphore.h> is not used. If the typedef were allowed, the
-   #define below would cause a syntax error. */
-#undef _UINT32_T
-
-/* Define for Solaris 2.5.1 so the uint64_t typedef from <sys/synch.h>,
-   <pthread.h>, or <semaphore.h> is not used. If the typedef were allowed, the
-   #define below would cause a syntax error. */
-#undef _UINT64_T
-
-/* Define to the type of a signed integer type of width exactly 32 bits if
-   such a type exists and the standard includes do not define it. */
-#undef int32_t
-
-/* Define to the type of a signed integer type of width exactly 64 bits if
-   such a type exists and the standard includes do not define it. */
-#undef int64_t
-
-/* Define to rpl_malloc if the replacement function should be used. */
-#undef malloc
-
-/* Define to `unsigned int' if <sys/types.h> does not define. */
-#undef size_t
-
-/* Define to the type of an unsigned integer type of width exactly 32 bits if
-   such a type exists and the standard includes do not define it. */
-#undef uint32_t
-
-/* Define to the type of an unsigned integer type of width exactly 64 bits if
-   such a type exists and the standard includes do not define it. */
-#undef uint64_t
--- a/org/README.org
+++ b/org/README.org
@ -16,14 +16,23 @@ grep TITLE $(cat table_of_contents) | tr ':' ' '
  #+end_src

  #+RESULTS: toc
-  | qmckl.org          | #+TITLE | Introduction   |            |
-  | qmckl_error.org    | #+TITLE | Error          | handling   |
-  | qmckl_context.org  | #+TITLE | Context        |            |
-  | qmckl_memory.org   | #+TITLE | Memory         | management |
-  | qmckl_numprec.org  | #+TITLE | Numerical      | precision  |
-  | qmckl_electron.org | #+TITLE | Electrons      |            |
-  | qmckl_ao.org       | #+TITLE | Atomic         | Orbitals   |
-  | qmckl_distance.org | #+TITLE | Inter-particle | distances  |
+  | qmckl.org                           | #+TITLE | Introduction              |            |         |
+  | qmckl_error.org                     | #+TITLE | Error                     | handling   |         |
+  | qmckl_context.org                   | #+TITLE | Context                   |            |         |
+  | qmckl_memory.org                    | #+TITLE | Memory                    | management |         |
+  | qmckl_numprec.org                   | #+TITLE | Numerical                 | precision  |         |
+  | qmckl_distance.org                  | #+TITLE | Inter-particle            | distances  |         |
+  | qmckl_nucleus.org                   | #+TITLE | Nucleus                   |            |         |
+  | qmckl_electron.org                  | #+TITLE | Electrons                 |            |         |
+  | qmckl_ao.org                        | #+TITLE | Atomic                    | Orbitals   |         |
+  | qmckl_mo.org                        | #+TITLE | Molecular                 | Orbitals   |         |
+  | qmckl_jastrow.org                   | #+TITLE | Jastrow                   | Factor     |         |
+  | qmckl_sherman_morrison_woodbury.org | #+TITLE | Sherman-Morrison-Woodbury |            |         |
+  | qmckl_utils.org                     | #+TITLE | Utility                   | functions  |         |
+  | qmckl_blas.org                      | #+TITLE | BLAS                      | functions  |         |
+  | qmckl_trexio.org                    | #+TITLE | TREXIO                    | I/O        | library |
+  | qmckl_verificarlo.org               | #+TITLE | Verificarlo               | CI         |         |
+  | qmckl_tests.org                     | #+TITLE | Data                      | for        | Tests   |

  #+begin_src python :var data=toc :exports results :results raw
 result = []
@ -40,20 +49,30 @@ return '\n'.join(result)
   - [[./qmckl_context.html][Context]]
   - [[./qmckl_memory.html][Memory management]]
   - [[./qmckl_numprec.html][Numerical precision]]
+   - [[./qmckl_distance.html][Inter-particle distances]]
+   - [[./qmckl_nucleus.html][Nucleus]]
   - [[./qmckl_electron.html][Electrons]]
   - [[./qmckl_ao.html][Atomic Orbitals]]
-   - [[./qmckl_distance.html][Inter-particle distances]]
+   - [[./qmckl_mo.html][Molecular Orbitals]]
+   - [[./qmckl_jastrow.html][Jastrow Factor]]
+   - [[./qmckl_sherman_morrison_woodbury.html][Sherman-Morrison-Woodbury]]
+   - [[./qmckl_utils.html][Utility functions]]
+   - [[./qmckl_blas.html][BLAS functions]]
+   - [[./qmckl_trexio.html][TREXIO I/O library]]
+   - [[./qmckl_verificarlo.html][Verificarlo CI]]
+   - [[./qmckl_tests.html][Data for Tests]]


 --------------------------------


  The ultimate goal of the QMCkl library is to provide a high-performance
-  implementation  of  the main  kernels  of  QMC. In  this  particular
-  implementation of the library, we focus on the definition of the API
-  and the tests, and on a /pedagogical/ presentation of the
-  algorithms.  We expect the HPC experts to use this repository as a
-  reference for re-writing optimized libraries.
+  implementation  of  the main  kernels  of  Quantum Monte Carlo
+  methods.
+  In this particular implementation of the library, we focus on the
+  definition of the API and the tests, and on a /pedagogical/
+  presentation of the algorithms.  We expect the HPC experts to use
+  this repository as a reference for re-writing optimized libraries.

  The source code of the library is available at
  https://github.com/trex-coe/qmckl
--- a/org/qmckl.org
+++ b/org/qmckl.org
@ -256,6 +256,53 @@ cppcheck --addon=cert --enable=all *.c &> cppcheck.out
   functions  will  use  the  precision specified  in  the =context=
   variable.

+   In order to automatize numerical accuracy tests, QMCkl uses
+   [[https://github.com/verificarlo/verificarlo][Verificarlo]] and
+   its CI functionality. You can read Verificarlo CI's documentation
+   at the [[https://github.com/verificarlo/verificarlo/blob/master/doc/06-Postprocessing.md#verificarlo-ci][following link]].
+   Reading it is advised to understand the remainder of this section.
+
+   To enable support for Verificarlo CI tests when building the
+   library, use the following configure command :
+
+   #+begin_src bash
+   QMCKL_DEVEL=1 ./configure --prefix=$PWD/_install --enable-silent-rules --enable-maintainer-mode CC=verificarlo-f FC=verificarlo-f --host=x86_64 --enable-vfc_ci
+   #+end_src
+
+   Note that this does require an install of Verificarlo *with
+   Fortran support*. Enabling the support for CI will define the
+ ~VFC_CI~ preprocessor variable which use will be explained now.
+
+   As explained in the documentation, Verificarlo CI uses a probes
+   system to export variables from test programs to the tools itself.
+   To make tests easier to use, QMCkl has its own interface to the
+   probes system. To make the system very easy to use, these functions
+   are always defined, but will behave differently depending on the
+ ~VFC_CI~ preprocessor variable. There are 3 functions at your
+   disposal. When the CI is enabled, they will place a ~vfc_ci~ probe
+   as if calling ~vfc_probes~ directly. Otherwise, they will either do
+   nothing or perform a check on the tested value and return its result
+   as a boolean that you are free to use or ignore.
+   Here are these 3 functions :
+
+   - ~qmckl_probe~ : place a normal probe witout any check. Won't do anything when ~vfc_ci~ is disabled (false is returned).
+   - ~qmckl_probe_check~ : place a probe with an absolute check. If ~vfc_ci~ is disabled, this will return the result of an absolute check (|val - ref| < accuracy target ?). If the check fails, true is returned (false otherwise).
+   - ~qmckl_probe_check_relative~ : place a probe with a relative check. If ~vfc_ci~ is disabled, this will return the result of a relative check (|val - ref| / ref < accuracy target?). If the check fails, true is returned (false otherwise).
+
+
+  If you need more details on these functions or their Fortran
+  interfaces, have a look at the ~tools/qmckl_probes~ files.
+
+  Finally, if you need to add a QMCkl kernel to the CI tests
+  or modify an existing one, you should pay attention to the
+  following points :
+
+  - you should add the new kernel to the ~vfc_tests_config.json~ file, which controls the backends and repetitions for each executable. More details can be found in the ~vfc_ci~ documentation.
+
+  - in order to call the ~qmckl_probes~ functions from Fortran, import the ~qmckl_probes_f~ module.
+
+  - if your tests include some asserts that rely on accurate FP values, you should probably wrap them inside a ~#ifndef VFC_CI~ statement, as the asserts would otherwise risk to fail when executed with the different Verificarlo backends.
+
 ** Algorithms

   Reducing the scaling of an  algorithm usually implies also reducing
@ -264,4 +311,3 @@ cppcheck --addon=cert --enable=all *.c &> cppcheck.out
   algorithms are  better adapted than linear  scaling algorithms.  As
   QMCkl is a  general purpose library, multiple  algorithms should be
   implemented adapted to different problem sizes.
-
--- a/org/qmckl_ao.org
+++ b/org/qmckl_ao.org
--- a/org/qmckl_blas.org
+++ b/org/qmckl_blas.org
@ -23,7 +23,8 @@ int main() {

 ** ~qmckl_dgemm~

-   Matrix multiply l$C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}$ using Fortran ~matmul~ function.
+   Matrix multiply: $C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}$ using Fortran ~matmul~ function.
+
   TODO: Add description about the external library dependence.

   #+NAME: qmckl_dgemm_args
@ -41,7 +42,7 @@ int main() {
   | double        | beta     | in  | Array containing the $n \times m$ matrix $B$ |
   | double        | C[][ldc] | out | Array containing the $n \times m$ matrix $B$ |
   | int64_t       | ldc      | in  | Leading dimension of array ~B~               |
-   
+
 *** Requirements

    - ~context~ is not ~QMCKL_NULL_CONTEXT~
@ -75,7 +76,7 @@ int main() {
 	  const int64_t ldb,
 	  const double beta,
 	  double* const C,
-	  const int64_t ldc ); 
+	  const int64_t ldc );
    #+END_src


@ -145,27 +146,39 @@ integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA,
     return
  endif

-  if (LDA_2 .ne. m) then
+  if (LDA_2 /= m) then
     info = QMCKL_INVALID_ARG_9
     return
  endif

-  if (LDB_2 .ne. k) then
+  if (LDB_2 /= k) then
     info = QMCKL_INVALID_ARG_10
     return
  endif

-  if (LDC .ne. m) then
+  if (LDC /= m) then
     info = QMCKL_INVALID_ARG_13
     return
  endif

   if (TransA) then
-     C = matmul(AT,B)
+     if (alpha == 1.d0 .and. beta == 0.d0) then
+       C = matmul(AT,B)
+     else
+       C = beta*C + alpha*matmul(AT,B)
+     endif
   else if (TransB) then
-     C = matmul(A,BT)
+     if (alpha == 1.d0 .and. beta == 0.d0) then
+       C = matmul(A,BT)
+     else
+       C = beta*C + alpha*matmul(A,BT)
+     endif
   else
-     C = matmul(A,B)
+     if (alpha == 1.d0 .and. beta == 0.d0) then
+       C = matmul(A,B)
+     else
+       C = beta*C + alpha*matmul(A,B)
+     endif
   endif
 end function qmckl_dgemm_f
    #+end_src
@ -251,7 +264,7 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C)
  double precision              :: x, alpha, beta

  TransA = .False.
-  TransB = .False. 
+  TransB = .False.
  m = 1_8
  k = 4_8
  n = 6_8
@ -302,7 +315,7 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C)
  deallocate(A,B,C,D)
 end function test_qmckl_dgemm
    #+end_src
-    
+
    #+begin_src c :comments link :tangle (eval c_test)
 qmckl_exit_code test_qmckl_dgemm(qmckl_context context);
 assert(QMCKL_SUCCESS == test_qmckl_dgemm(context));
--- a/org/qmckl_distance.org
+++ b/org/qmckl_distance.org
@ -12,6 +12,7 @@ Functions for the computation of distances between particles.
  #+begin_src c :comments link :tangle (eval c_test) :noweb yes
 #include "qmckl.h"
 #include "assert.h"
+#include <stdio.h>
 #ifdef HAVE_CONFIG_H
 #include "config.h"
 #endif
@ -19,6 +20,7 @@ int main() {
  qmckl_context context;
  context = qmckl_context_create();

+
  #+end_src

 * Squared distance
@ -282,10 +284,17 @@ end function qmckl_distance_sq_f

 *** Test                                                           :noexport:
    #+begin_src f90 :tangle (eval f_test)
+
 integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
+
  use qmckl
+  use qmckl_verificarlo_f
+  use iso_c_binding
+
  implicit none
+
  integer(qmckl_context), intent(in), value :: context
+  logical(C_BOOL) :: vfc_err

  double precision, allocatable :: A(:,:), B(:,:), C(:,:)
  integer*8                     :: m, n, LDA, LDB, LDC
@ -299,7 +308,6 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
  LDC = 5

  allocate( A(LDA,m), B(LDB,n), C(LDC,n) )
-
  do j=1,m
     do i=1,m
        A(i,j) = -10.d0 + dble(i+j)
@ -314,17 +322,26 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
  test_qmckl_distance_sq = &
       qmckl_distance_sq(context, 'X', 't', m, n, A, LDA, B, LDB, C, LDC)

+  vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_sq_Xt_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
+
  if (test_qmckl_distance_sq == 0) return

+
  test_qmckl_distance_sq = &
       qmckl_distance_sq(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC)

+  vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_sq_tX_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
+
  if (test_qmckl_distance_sq == 0) return

+
  test_qmckl_distance_sq = &
       qmckl_distance_sq(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC)

-  if (test_qmckl_distance_sq /= 0) return
+  vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_sq_Tt_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
+
+  if (test_qmckl_distance_sq == 0) return
+

  test_qmckl_distance_sq = QMCKL_FAILURE

@ -333,14 +350,17 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
        x =  (A(i,1)-B(j,1))**2 + &
             (A(i,2)-B(j,2))**2 + &
             (A(i,3)-B(j,3))**2
-        if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
+#ifndef VFC_CI
+        if ( dabs(1.d0 - C(i,j)/x) > 1.d-14) return
+#endif
     end do
  end do

  test_qmckl_distance_sq = &
       qmckl_distance_sq(context, 'n', 'T', m, n, A, LDA, B, LDB, C, LDC)

-  if (test_qmckl_distance_sq /= 0) return
+  vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_sq_nT_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
+

  test_qmckl_distance_sq = QMCKL_FAILURE

@ -349,14 +369,18 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
        x =  (A(1,i)-B(j,1))**2 + &
             (A(2,i)-B(j,2))**2 + &
             (A(3,i)-B(j,3))**2
-        if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
+#ifndef VFC_CI
+        if ( dabs(1.d0 - C(i,j)/x) > 1.d-14) return
+#endif
     end do
  end do

  test_qmckl_distance_sq = &
       qmckl_distance_sq(context, 'T', 'n', m, n, A, LDA, B, LDB, C, LDC)

-  if (test_qmckl_distance_sq /= 0) return
+  vfc_err =  qmckl_probe_check("distance"//C_NULL_CHAR, "distance_sq_Tn_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
+
+  if (test_qmckl_distance_sq == 0) return

  test_qmckl_distance_sq = QMCKL_FAILURE

@ -365,14 +389,16 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
        x =  (A(i,1)-B(1,j))**2 + &
             (A(i,2)-B(2,j))**2 + &
             (A(i,3)-B(3,j))**2
-        if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
+#ifndef VFC_CI
+        if ( dabs(1.d0 - C(i,j)/x) > 1.d-14) return
+#endif
     end do
  end do

  test_qmckl_distance_sq = &
       qmckl_distance_sq(context, 'n', 'N', m, n, A, LDA, B, LDB, C, LDC)

-  if (test_qmckl_distance_sq /= 0) return
+  vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_sq_nN_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))

  test_qmckl_distance_sq = QMCKL_FAILURE

@ -392,8 +418,8 @@ end function test_qmckl_distance_sq
    #+end_src

    #+begin_src c :comments link :tangle (eval c_test)
-qmckl_exit_code test_qmckl_distance_sq(qmckl_context context);
-assert(test_qmckl_distance_sq(context) == QMCKL_SUCCESS);
+    qmckl_exit_code test_qmckl_distance_sq(qmckl_context context);
+    assert(test_qmckl_distance_sq(context) == QMCKL_SUCCESS);
    #+end_src
 * Distance

@ -690,10 +716,17 @@ end function qmckl_distance_f

 *** Test                                                           :noexport:
    #+begin_src f90 :tangle (eval f_test)
+
 integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
+
  use qmckl
+  use qmckl_verificarlo_f
+  use iso_c_binding
+
  implicit none
+
  integer(qmckl_context), intent(in), value :: context
+  logical(C_BOOL) :: vfc_err

  double precision, allocatable :: A(:,:), B(:,:), C(:,:)
  integer*8                     :: m, n, LDA, LDB, LDC
@ -722,17 +755,24 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
  test_qmckl_dist = &
       qmckl_distance(context, 'X', 't', m, n, A, LDA, B, LDB, C, LDC)

+  vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_Xt_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
+
  if (test_qmckl_dist == 0) return

  test_qmckl_dist = &
       qmckl_distance(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC)

+  vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_tX_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
+
  if (test_qmckl_dist == 0) return

  test_qmckl_dist = &
       qmckl_distance(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC)

-  if (test_qmckl_dist /= 0) return
+  vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_Tt_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
+
+  if (test_qmckl_dist == 0) return
+

  test_qmckl_dist = QMCKL_FAILURE

@ -741,14 +781,19 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
        x =  dsqrt((A(i,1)-B(j,1))**2 + &
                   (A(i,2)-B(j,2))**2 + &
                   (A(i,3)-B(j,3))**2)
-        if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
+#ifndef VFC_CI
+        if ( dabs(1.d0 - C(i,j)/x) > 1.d-14) return
+#endif
     end do
  end do

  test_qmckl_dist = &
       qmckl_distance(context, 'n', 'T', m, n, A, LDA, B, LDB, C, LDC)

-  if (test_qmckl_dist /= 0) return
+  vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_nT_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
+
+  if (test_qmckl_dist == 0) return
+

  test_qmckl_dist = QMCKL_FAILURE

@ -757,14 +802,19 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
        x = dsqrt((A(1,i)-B(j,1))**2 + &
                  (A(2,i)-B(j,2))**2 + &
                  (A(3,i)-B(j,3))**2)
-        if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
+#ifndef VFC_CI
+        if ( dabs(1.d0 - C(i,j)/x) > 1.d-14) return
+#endif
     end do
  end do

  test_qmckl_dist = &
       qmckl_distance(context, 'T', 'n', m, n, A, LDA, B, LDB, C, LDC)

-  if (test_qmckl_dist /= 0) return
+  vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_Tn_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
+
+  if (test_qmckl_dist == 0) return
+

  test_qmckl_dist = QMCKL_FAILURE

@ -773,14 +823,19 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
        x =  dsqrt((A(i,1)-B(1,j))**2 + &
                   (A(i,2)-B(2,j))**2 + &
                   (A(i,3)-B(3,j))**2)
-        if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
+#ifndef VFC_CI
+        if ( dabs(1.d0 - C(i,j)/x) > 1.d-14) return
+#endif
     end do
  end do

  test_qmckl_dist = &
       qmckl_distance(context, 'n', 'N', m, n, A, LDA, B, LDB, C, LDC)

-  if (test_qmckl_dist /= 0) return
+  vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_nN_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
+
+  if (test_qmckl_dist == 0) return
+

  test_qmckl_dist = QMCKL_FAILURE

@ -789,7 +844,9 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
        x = dsqrt((A(1,i)-B(1,j))**2 + &
                  (A(2,i)-B(2,j))**2 + &
                  (A(3,i)-B(3,j))**2)
-        if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
+#ifndef VFC_CI
+        if ( dabs(1.d0 - C(i,j)/x) > 1.d-14) return
+#endif
     end do
  end do

@ -800,8 +857,8 @@ end function test_qmckl_dist
    #+end_src

    #+begin_src c :comments link :tangle (eval c_test)
-qmckl_exit_code test_qmckl_dist(qmckl_context context);
-assert(test_qmckl_dist(context) == QMCKL_SUCCESS);
+    qmckl_exit_code test_qmckl_dist(qmckl_context context);
+    assert(test_qmckl_dist(context) == QMCKL_SUCCESS);
    #+end_src

 * Rescaled Distance
@ -1114,12 +1171,12 @@ end function qmckl_distance_rescaled_f
   :FRetType: qmckl_exit_code
   :END:

- ~qmckl_distance_rescaled_deriv_e~ computes the matrix of the gradient and laplacian of the 
+ ~qmckl_distance_rescaled_deriv_e~ computes the matrix of the gradient and laplacian of the
   rescaled distance with respect to the electron coordinates. The derivative is a rank 3 tensor.
   The first dimension has a dimension of 4 of which the first three coordinates
   contains the gradient vector and the last index is the laplacian.
-   
-  
+
+
   \[
   C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
   \]
@ -1130,12 +1187,12 @@ end function qmckl_distance_rescaled_f
   \nabla (C_{ij}(\mathbf{r}_{ee})) = \left(\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta x},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta y},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta z} \right)
   \]
   and the laplacian is defined as follows:
-   
+
   \[
   \triangle (C_{ij}(r_{ee})) = \frac{\delta^2}{\delta x^2} + \frac{\delta^2}{\delta y^2} + \frac{\delta^2}{\delta z^2}
   \]

-   Using the above three formulae, the expression for the gradient and laplacian is 
+   Using the above three formulae, the expression for the gradient and laplacian is
   as follows:

   \[
@ -1462,7 +1519,9 @@ end function qmckl_distance_rescaled_deriv_e_f
 * End of files                                                     :noexport:

   #+begin_src c :comments link :tangle (eval c_test)
+
  assert (qmckl_context_destroy(context) == QMCKL_SUCCESS);
+
  return 0;
 }

--- a/org/qmckl_electron.org
+++ b/org/qmckl_electron.org
@ -18,6 +18,11 @@ up-spin and down-spin electrons, and the electron coordinates.
 #include <stdbool.h>
  #+end_src

+  #+begin_src c :tangle (eval h_private_func)
+#ifndef QMCKL_ELECTRON_HPF
+#define QMCKL_ELECTRON_HPF
+  #+end_src
+
  #+begin_src c :tangle (eval c_test) :noweb yes
 #include "qmckl.h"
 #include <assert.h>
@ -2408,6 +2413,10 @@ assert (rc == QMCKL_SUCCESS);
 #endif
  #+end_src

+  #+begin_src c :tangle (eval h_private_func)
+#endif
+  #+end_src
+
 *** Test
  #+begin_src c :tangle (eval c_test)
  if (qmckl_context_destroy(context) != QMCKL_SUCCESS)
--- a/org/qmckl_error.org
+++ b/org/qmckl_error.org
@ -456,8 +456,19 @@ qmckl_get_error(qmckl_context context,
    qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
    assert (ctx != NULL); /* Impossible because the context is valid. */

+/* Turn off annoying GCC warning */
+#ifdef __GNUC__
+#pragma GCC diagnostic push
+#pragma GCC diagnostic ignored "-Wstringop-truncation"
+#endif
+
    strncpy(function_name, ctx->error.function, QMCKL_MAX_FUN_LEN-1);
    strncpy(message      , ctx->error.message , QMCKL_MAX_MSG_LEN-1);
+
+#ifdef __GNUC__
+#pragma GCC diagnostic pop
+#endif
+
    (*exit_code) = ctx->error.exit_code;
  }
  qmckl_unlock(context);
--- a/org/qmckl_jastrow.org
+++ b/org/qmckl_jastrow.org
@ -13,6 +13,11 @@ these factors along with their derivatives.
 #+end_src


+  #+begin_src c :tangle (eval h_private_func)
+#ifndef QMCKL_JASTROW_HPF
+#define QMCKL_JASTROW_HPF
+  #+end_src
+
  #+begin_src c :tangle (eval h_private_type)
 #ifndef QMCKL_JASTROW_HPT
 #define QMCKL_JASTROW_HPT
@ -5469,6 +5474,10 @@ assert(fabs(factor_een_deriv_e[0][0] + 0.0005481671107226865) < 1e-12);
 #endif
  #+end_src

+  #+begin_src c :tangle (eval h_private_func)
+#endif
+  #+end_src
+
 *** Test
  #+begin_src c :tangle (eval c_test)
    rc = qmckl_context_destroy(context);
--- a/org/qmckl_memory.org
+++ b/org/qmckl_memory.org
@ -41,6 +41,11 @@ int main() {
  #+end_src


+  #+begin_src c :tangle (eval h_private_func) :noweb yes
+#ifndef QMCKL_MEMORY_HPF
+#define QMCKL_MEMORY_HPF
+  #+end_src
+
  #+begin_src c :tangle (eval h_private_type) :noweb yes
 #ifndef QMCKL_MEMORY_HPT
 #define QMCKL_MEMORY_HPT
@ -273,6 +278,11 @@ assert(rc == QMCKL_SUCCESS);

 * End of files                                                     :noexport:

+  #+begin_src c :comments org :tangle (eval h_private_func)
+#endif
+
+  #+end_src
+
  #+begin_src c :comments org :tangle (eval h_private_type)
 #endif

--- a/org/qmckl_mo.org
+++ b/org/qmckl_mo.org
@ -21,6 +21,11 @@ function to calculate the MOs.
  #+end_src


+  #+begin_src c :tangle (eval h_private_func)
+#ifndef QMCKL_MO_HPF
+#define QMCKL_MO_HPF
+  #+end_src
+
  #+begin_src c :tangle (eval h_private_type)
 #ifndef QMCKL_MO_HPT
 #define QMCKL_MO_HPT
@ -78,18 +83,17 @@ int main() {

  The following arrays are stored in the context:

-  |---------------------+--------------------+--------------------------------------------------------------|
-  | ~type~              |                    | Gaussian (~'G'~) or Slater (~'S'~)                           |
-  | ~mo_num~            |                    | Number of MOs                                                |
-  | ~coefficient~       | ~[mo_num, ao_num]~ | Orbital coefficients                                         |
+  |---------------+--------------------+----------------------|
+  | ~mo_num~      |                    | Number of MOs        |
+  | ~coefficient~ | ~[mo_num][ao_num]~ | Orbital coefficients |

  Computed data:
  
-  |---------------+-----------------------------------+----------------------------------------------------------------------------------------|
-  |---------------+-----------------------------------+----------------------------------------------------------------------------------------|
+  |---------------+-------------------------+----------------------------------------------------------------------------------------|
+  |---------------+-------------------------+----------------------------------------------------------------------------------------|
  | ~mo_vgl~      | ~[5][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions                           |
-  | ~mo_vgl_date~ | ~uint64_t~                        | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
-  |---------------+-----------------------------------+----------------------------------------------------------------------------------------|
+  | ~mo_vgl_date~ | ~uint64_t~              | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
+  |---------------+-------------------------+----------------------------------------------------------------------------------------|

 ** Data structure

@ -103,7 +107,6 @@ typedef struct qmckl_mo_basis_struct {

  int32_t   uninitialized;
  bool      provided;
-  char      type;
 } qmckl_mo_basis_struct;
   #+end_src

@ -115,33 +118,24 @@ typedef struct qmckl_mo_basis_struct {
   this mechanism.

 ** Access functions
-   
-   #+begin_src c :comments org :tangle (eval h_private_func) :exports none
-char      qmckl_get_mo_basis_type             (const qmckl_context context);
-int64_t   qmckl_get_mo_basis_mo_num           (const qmckl_context context);
-double*   qmckl_get_mo_basis_coefficient      (const qmckl_context context);
+
+   #+begin_src c :comments org :tangle (eval h_func) :exports none
+qmckl_exit_code
+qmckl_get_mo_basis_mo_num (const qmckl_context context,
+                           int64_t* mo_num);
   #+end_src

-   When all the data for the AOs have been provided, the following
-   function returns ~true~.
-
-   #+begin_src c :comments org :tangle (eval h_func)
-bool      qmckl_mo_basis_provided           (const qmckl_context context);
-   #+end_src
-
-   #+NAME:post
-   #+begin_src c :exports none
-if ( (ctx->mo_basis.uninitialized & mask) != 0) {
-  return NULL;
-}
-   #+end_src
-
-
   #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
-char qmckl_get_mo_basis_type (const qmckl_context context) {
-
-  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
-    return (char) 0;
+qmckl_exit_code
+qmckl_get_mo_basis_mo_num (const qmckl_context context,
+                           int64_t* mo_num)
+{
+   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_CONTEXT,
+                           "qmckl_get_mo_basis_mo_num",
+                           NULL);
+   return (int64_t) 0;
  }

  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
@ -150,16 +144,37 @@ char qmckl_get_mo_basis_type (const qmckl_context context) {
  int32_t mask = 1;

  if ( (ctx->mo_basis.uninitialized & mask) != 0) {
-    return (char) 0;
+    return qmckl_failwith( context,
+                           QMCKL_NOT_PROVIDED,
+                           "qmckl_get_mo_basis_mo_num",
+                           NULL);
  }

-  assert (ctx->mo_basis.type != (char) 0);
-  return ctx->mo_basis.type;
+  assert (ctx->mo_basis.mo_num > (int64_t) 0);
+  ,*mo_num = ctx->mo_basis.mo_num;
+  return QMCKL_SUCCESS;
 }

-int64_t qmckl_get_mo_basis_mo_num (const qmckl_context context) {
+   #+end_src
+
+   #+begin_src c :comments org :tangle (eval h_func) :exports none
+qmckl_exit_code
+qmckl_get_mo_basis_coefficient (const qmckl_context context,
+                                double* const coefficient,
+                                const int64_t size_max);
+   #+end_src
+
+   #+begin_src c :comments org :tangle (eval c) :exports none
+qmckl_exit_code
+qmckl_get_mo_basis_coefficient (const qmckl_context context,
+                                double* const coefficient,
+                                const int64_t size_max)
+{
  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
-    return (int64_t) 0;
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_CONTEXT,
+                           "qmckl_get_mo_basis_coefficient",
+                           NULL);
  }

  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
@ -167,14 +182,43 @@ int64_t qmckl_get_mo_basis_mo_num (const qmckl_context context) {

  int32_t mask = 1 << 1;

-  if ( (ctx->mo_basis.uninitialized & mask) != 0) {
-    return (int64_t) 0;
+  if ( (ctx->ao_basis.uninitialized & mask) != 0) {
+    return qmckl_failwith( context,
+                           QMCKL_NOT_PROVIDED,
+                           "qmckl_get_mo_basis_coefficient",
+                           NULL);
  }

-  assert (ctx->mo_basis.mo_num > (int64_t) 0);
-  return ctx->mo_basis.mo_num;
-}
+  if (coefficient == NULL) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_2,
+                           "qmckl_get_mo_basis_coefficient",
+                           "NULL pointer");
+  }

+  if (size_max < ctx->ao_basis.ao_num * ctx->mo_basis.mo_num) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_3,
+                           "qmckl_get_mo_basis_coefficient",
+                           "Array too small. Expected mo_num * ao_num");
+  }
+
+  assert (ctx->mo_basis.coefficient != NULL);
+  memcpy(coefficient, ctx->mo_basis.coefficient,
+         ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(int64_t));
+
+  return QMCKL_SUCCESS;
+}
+   #+end_src
+
+   When all the data for the AOs have been provided, the following
+   function returns ~true~.
+
+   #+begin_src c :comments org :tangle (eval h_func)
+bool qmckl_mo_basis_provided (const qmckl_context context);
+   #+end_src
+
+   #+begin_src c :comments org :tangle (eval c) :exports none
 bool qmckl_mo_basis_provided(const qmckl_context context) {

  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
@ -196,12 +240,11 @@ bool qmckl_mo_basis_provided(const qmckl_context context) {
   called.

   #+begin_src c :comments org :tangle (eval h_func)
-qmckl_exit_code  qmckl_set_mo_basis_type             (qmckl_context context, const char      t);
 qmckl_exit_code  qmckl_set_mo_basis_mo_num           (qmckl_context context, const int64_t   mo_num);
 qmckl_exit_code  qmckl_set_mo_basis_coefficient      (qmckl_context context, const double  * coefficient);
   #+end_src

-   #+NAME:pre2
+   #+NAME:pre
   #+begin_src c  :exports none
 if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
  return QMCKL_NULL_CONTEXT;
@ -210,7 +253,7 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
 qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
   #+end_src

-   #+NAME:post2
+   #+NAME:post
   #+begin_src c  :exports none
 ctx->mo_basis.uninitialized &= ~mask;
 ctx->mo_basis.provided = (ctx->mo_basis.uninitialized == 0);
@ -223,24 +266,8 @@ return QMCKL_SUCCESS;
   #+end_src

   #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
-qmckl_exit_code qmckl_set_mo_basis_type(qmckl_context context, const char t) {
-  <<pre2>>
-
-  if (t != 'G' && t != 'S') {
-    return qmckl_failwith( context,
-                           QMCKL_INVALID_ARG_2,
-                           "qmckl_set_mo_basis_type",
-                           NULL);
-  }
-
-  int32_t mask = 1;
-  ctx->mo_basis.type = t;
-
-  <<post2>>
-}
-
 qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t mo_num) {
-  <<pre2>>
+  <<pre>>

  if (mo_num <= 0) {
    return qmckl_failwith( context,
@ -249,16 +276,16 @@ qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t m
                           "mo_num <= 0");
  }

-  int32_t mask = 1 << 1;
+  int32_t mask = 1 ;
  ctx->mo_basis.mo_num = mo_num;

-  <<post2>>
+  <<post>>
 }

 qmckl_exit_code  qmckl_set_mo_basis_coefficient(qmckl_context context, const double* coefficient) {
-  <<pre2>>
+  <<pre>>

-  int32_t mask = 1 << 2;
+  int32_t mask = 1 << 1;

  if (ctx->mo_basis.coefficient != NULL) {
    qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient);
@ -283,7 +310,7 @@ qmckl_exit_code  qmckl_set_mo_basis_coefficient(qmckl_context context, const dou

  ctx->mo_basis.coefficient = new_array;

-  <<post2>>
+  <<post>>
 }

   #+end_src
@ -398,20 +425,13 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
    }

    qmckl_exit_code rc; 
-    if (ctx->mo_basis.type == 'G') {
-      rc = qmckl_compute_mo_basis_gaussian_vgl(context,
-                                               ctx->ao_basis.ao_num,
-                                               ctx->mo_basis.mo_num,
-                                               ctx->electron.num,
-                                               ctx->mo_basis.coefficient,
-                                               ctx->ao_basis.ao_vgl,
-                                               ctx->mo_basis.mo_vgl);
-    } else {
-      return qmckl_failwith( context,
-                             QMCKL_FAILURE,
-                             "compute_mo_basis_vgl",
-                             "Not yet implemented");
-    } 
+    rc = qmckl_compute_mo_basis_vgl(context,
+                                    ctx->ao_basis.ao_num,
+                                    ctx->mo_basis.mo_num,
+                                    ctx->electron.num,
+                                    ctx->mo_basis.coefficient,
+                                    ctx->ao_basis.ao_vgl,
+                                    ctx->mo_basis.mo_vgl);
    if (rc != QMCKL_SUCCESS) {
      return rc;
    }
@ -425,22 +445,22 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
    
 *** Compute
   :PROPERTIES:
-   :Name:     qmckl_compute_mo_basis_gaussian_vgl
+   :Name:     qmckl_compute_mo_basis_vgl
   :CRetType: qmckl_exit_code
   :FRetType: qmckl_exit_code
   :END:

    #+NAME: qmckl_mo_basis_gaussian_vgl_args
-   | ~qmckl_context~ | ~context~                               | in  | Global state                              |
-   | ~int64_t~       | ~ao_num~                                | in  | Number of AOs                             |
-   | ~int64_t~       | ~mo_num~                                | in  | Number of MOs                             |
-   | ~int64_t~       | ~elec_num~                              | in  | Number of electrons                       |
-   | ~double~        | ~coef_normalized[mo_num][ao_num]~       | in  | AO to MO transformation matrix            |
-   | ~double~        | ~ao_vgl[5][elec_num][ao_num]~ | in  | Value, gradients and Laplacian of the AOs |
-   | ~double~        | ~mo_vgl[5][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs |
+   | ~qmckl_context~ | ~context~                         | in  | Global state                              |
+   | ~int64_t~       | ~ao_num~                          | in  | Number of AOs                             |
+   | ~int64_t~       | ~mo_num~                          | in  | Number of MOs                             |
+   | ~int64_t~       | ~elec_num~                        | in  | Number of electrons                       |
+   | ~double~        | ~coef_normalized[mo_num][ao_num]~ | in  | AO to MO transformation matrix            |
+   | ~double~        | ~ao_vgl[5][elec_num][ao_num]~     | in  | Value, gradients and Laplacian of the AOs |
+   | ~double~        | ~mo_vgl[5][elec_num][mo_num]~     | out | Value, gradients and Laplacian of the MOs |
    
    #+begin_src f90 :comments org :tangle (eval f) :noweb yes
-integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
+integer function qmckl_compute_mo_basis_vgl_f(context, &
     ao_num, mo_num, elec_num, &
     coef_normalized, ao_vgl, mo_vgl) &
     result(info)
@ -528,14 +548,14 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
     info = QMCKL_FAILURE
   end if
  
-end function qmckl_compute_mo_basis_gaussian_vgl_f
+end function qmckl_compute_mo_basis_vgl_f
    #+end_src

-   #+CALL: generate_c_header(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_gaussian_vgl"))
+   #+CALL: generate_c_header(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl"))

   #+RESULTS:
   #+begin_src c :tangle (eval h_func) :comments org
-   qmckl_exit_code qmckl_compute_mo_basis_gaussian_vgl (
+   qmckl_exit_code qmckl_compute_mo_basis_vgl (
 	 const qmckl_context context,
 	 const int64_t ao_num,
 	 const int64_t mo_num,
@ -546,11 +566,11 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
   #+end_src


-    #+CALL: generate_c_interface(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_gaussian_vgl"))
+    #+CALL: generate_c_interface(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl"))

    #+RESULTS:
    #+begin_src f90 :tangle (eval f) :comments org :exports none
-    integer(c_int32_t) function qmckl_compute_mo_basis_gaussian_vgl &
+    integer(c_int32_t) function qmckl_compute_mo_basis_vgl &
 	(context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl) &
 	bind(C) result(info)

@ -565,15 +585,13 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
      real    (c_double ) , intent(in)          :: ao_vgl(ao_num,elec_num,5)
      real    (c_double ) , intent(out)         :: mo_vgl(mo_num,elec_num,5)

-      integer(c_int32_t), external :: qmckl_compute_mo_basis_gaussian_vgl_f
-      info = qmckl_compute_mo_basis_gaussian_vgl_f &
+      integer(c_int32_t), external :: qmckl_compute_mo_basis_vgl_f
+      info = qmckl_compute_mo_basis_vgl_f &
 	     (context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl)

-    end function qmckl_compute_mo_basis_gaussian_vgl
+    end function qmckl_compute_mo_basis_vgl
    #+end_src

-
-    
 *** Test

    #+begin_src python :results output :exports none
@ -751,9 +769,6 @@ rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
 assert (rc == QMCKL_SUCCESS);

 /* Set up MO data */
-rc = qmckl_set_mo_basis_type(context, typ);
-assert (rc == QMCKL_SUCCESS);
-
 const int64_t mo_num = chbrclf_mo_num;
 rc = qmckl_set_mo_basis_mo_num(context, mo_num);
 assert (rc == QMCKL_SUCCESS);
@ -827,13 +842,16 @@ printf("\n");
 
     #+end_src

-     
 * End of files                                                     :noexport:

  #+begin_src c :tangle (eval h_private_type)
 #endif
  #+end_src

+  #+begin_src c :tangle (eval h_private_func)
+#endif
+  #+end_src
+
 *** Test
  #+begin_src c :tangle (eval c_test)
    rc = qmckl_context_destroy(context);
--- a/org/qmckl_nucleus.org
+++ b/org/qmckl_nucleus.org
@ -10,6 +10,11 @@ All the data relative to the molecular geometry is described here.
 #+end_src


+  #+begin_src c :tangle (eval h_private_func)
+#ifndef QMCKL_NUCLEUS_HPF
+#define QMCKL_NUCLEUS_HPF
+  #+end_src
+
  #+begin_src c :tangle (eval h_private_type)
 #ifndef QMCKL_NUCLEUS_HPT
 #define QMCKL_NUCLEUS_HPT
@ -1138,6 +1143,10 @@ assert(rep - 318.2309879436158 < 1.e-10);
 #endif
  #+end_src

+  #+begin_src c :tangle (eval h_private_func)
+#endif
+  #+end_src
+
 *** Test
  #+begin_src c :tangle (eval c_test)
  if (qmckl_context_destroy(context) != QMCKL_SUCCESS)
--- a/org/qmckl_sherman_morrison_woodbury.org
+++ b/org/qmckl_sherman_morrison_woodbury.org
--- a/org/qmckl_tests.org
+++ b/org/qmckl_tests.org
@ -60058,8 +60058,8 @@ double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { {
 #+BEGIN_example
  2
 N2
- N         0.000000    0.000000    0.000000
- N         0.000000    0.000000    2.059801
+ N         0.000000    0.000000    0.00
+ N         0.000000    0.000000    1.09
 #+END_example

 Nuclear coordinates are stored in atomic units in transposed format.
--- a/org/qmckl_trexio.org
+++ b/org/qmckl_trexio.org
--- a/org/qmckl_verificarlo.org
+++ b/org/qmckl_verificarlo.org
@ -0,0 +1,328 @@
+#+TITLE: Verificarlo CI
+#+SETUPFILE: ../tools/theme.setup
+#+INCLUDE: ../tools/lib.org
+
+* Headers                                                          :noexport:
+
+  #+begin_src c :tangle (eval h_private_func)
+#ifndef QMCKL_VERIFICARLO_HPT
+#define QMCKL_VERIFICARLO_HPT
+
+#include <stdbool.h>
+
+
+#ifdef VFC_CI
+#include <vfc_probes.h>
+extern vfc_probes * probes;
+#endif
+
+
+  #+end_src
+
+  #+begin_src c :tangle (eval c)
+#include <stdbool.h>
+#include <stdlib.h>
+#include <stdio.h>
+#include <math.h>
+
+#ifdef VFC_CI
+#include <vfc_probes.h>
+vfc_probes probes;
+#else
+
+/* Disable GCC warnings with unused variables */
+#ifdef __GNUC__
+#pragma GCC diagnostic push
+#pragma GCC diagnostic ignored "-Wunused-parameter"
+#endif
+
+#endif
+
+  #+end_src
+
+* Verificarlo probes
+
+This file contains utility functions to enable the Verificarlo
+Continuous Integration system (~VFC_CI~).
+
+It is a wrapper to Verificarlo's ~vfc_probes~ system. The goal of QMCkl
+probes is to simplify the use of ~vfc_probes~, and to provide functions that
+can be called either with or without ~VFC_CI~ support by using ~#ifndef~
+statements :
+
+- when ~VFC_CI~ is disabled, the functions will either return ~false~
+  (no error) or perform a check based on a reference value
+
+- when ~VFC_CI~ is enabled, the functions will simply encapsulate
+calls to ~vfc_probe~.
+
+Moreover, one does not have to worry about the life cycle of the probes
+structure, as it is automatically created, dumped and freed by this wrapper.
+
+~VFC_CI~ support can be enabled by using the following configure command :
+
+  #+begin_src bash
+QMCKL_DEVEL=1 ./configure --prefix=$PWD/_install --enable-silent-rules \
+  --enable-maintainer-mode CC=verificarlo-f FC=verificarlo-f --host=x86_64
+  #+end_src
+
+Finally, this wrapper also comes with a Fortran interface (in its dedicated
+file).
+
+To learn more about Verificarlo CI :
+https://github.com/verificarlo/verificarlo/blob/master/doc/06-Postprocessing.md#verificarlo-ci
+
+
+** Automatically initialize the ~vfc_probe~ object if ~VFC_CI~ is defined
+
+  #+begin_src c :tangle (eval h_private_func)
+#ifdef VFC_CI
+void qmckl_init_probes() __attribute__((constructor));
+#endif
+  #+end_src
+
+  #+begin_src c :tangle (eval c)
+#ifdef VFC_CI
+void __attribute__((constructor)) qmckl_init_probes(){
+	probes = vfc_init_probes();
+}
+#endif
+  #+end_src
+
+** Standard probe, without check
+
+ - if ~VFC_CI~ is defined, place a standard probe
+ - if ~VFC_CI~ is undefined, return ~false~ (no error)
+
+  #+begin_src c :tangle (eval h_private_func)
+bool qmckl_probe(
+    char * testName,
+    char * varName,
+    double value
+);
+  #+end_src
+
+  #+begin_src c :tangle (eval c)
+bool qmckl_probe(
+    char * testName,
+    char * varName,
+    double value)
+{
+#ifdef VFC_CI
+    return vfc_probe(&probes, testName, varName, value);
+#else
+	return false;
+#endif
+}
+  #+end_src
+
+** Probe with absolute check
+
+ - if ~VFC_CI~ is defined, place a probe with an absolute check
+ - if ~VFC_CI~ is undefined, perform an absolute check based on target value
+   and accuracy
+
+  #+begin_src c :tangle (eval h_private_func)
+bool qmckl_probe_check(
+    char * testName,
+    char * varName,
+    double value,
+    double expectedValue,
+    double accuracyTarget
+);
+  #+end_src
+
+  #+begin_src c :tangle (eval c)
+bool qmckl_probe_check(
+    char * testName,
+    char * varName,
+    double value,
+    double expectedValue,
+    double accuracyTarget)
+{
+#ifdef VFC_CI
+    return vfc_probe_check(&probes, testName, varName, value, accuracyTarget);
+#else
+    return !(fabs(value - expectedValue) < accuracyTarget);
+#endif
+}
+  #+end_src
+
+** Probe with relative check
+
+ - if ~VFC_CI~ is defined, place a probe with a relative check
+ - if ~VFC_CI~ is undefined, perform a relative check based on target value
+   and accuracy
+
+  #+begin_src c :tangle (eval h_private_func)
+bool qmckl_probe_check_relative(
+    char * testName,
+    char * varName,
+    double value,
+    double expectedValue,
+    double accuracyTarget
+);
+  #+end_src
+
+  #+begin_src c :tangle (eval c)
+bool qmckl_probe_check_relative (
+    char * testName,
+    char * varName,
+    double value,
+    double expectedValue,
+    double accuracyTarget)
+{
+#ifdef VFC_CI
+    return vfc_probe_check_relative(&probes, testName, varName, value, accuracyTarget);
+#else
+    return !(fabs(value - expectedValue) / fabs(expectedValue) < accuracyTarget);
+#endif
+}
+  #+end_src
+
+** Automatically delete and dump the vfc_probe object if ~VFC_CI~ is defined
+
+  #+begin_src c :tangle (eval h_private_func)
+#ifdef VFC_CI
+void qmckl_dump_probes() __attribute__((destructor));
+#endif
+  #+end_src
+
+  #+begin_src c :tangle (eval c)
+#ifdef VFC_CI
+void __attribute__((destructor)) qmckl_dump_probes(){
+    vfc_dump_probes(&probes);
+}
+#endif
+  #+end_src
+
+* Fortran wrappers
+
+  #+begin_src c :tangle (eval h_private_func)
+bool qmckl_probe_f(
+    char * testName,
+    char * varName,
+    double * value
+);
+
+bool qmckl_probe_check_f(
+    char * testName,
+    char * varName,
+    double * value,
+    double * expectedValue,
+    double * accuracyTarget
+);
+
+
+bool qmckl_probe_check_relative_f(
+    char * testName,
+    char * varName,
+    double * value,
+    double * expectedValue,
+    double * accuracyTarget
+);
+  #+end_src
+
+  #+begin_src c :tangle (eval c)
+bool qmckl_probe_f(
+    char * testName,
+    char * varName,
+    double * value)
+{
+    return qmckl_probe(testName, varName, *value);
+}
+
+
+bool qmckl_probe_check_f(
+    char * testName,
+    char * varName,
+    double * value,
+    double * expectedValue,
+    double * accuracyTarget)
+{
+    return qmckl_probe_check(
+        testName, varName,
+        ,*value, *expectedValue, *accuracyTarget
+    );
+}
+
+
+bool qmckl_probe_check_relative_f(
+    char * testName,
+    char * varName,
+    double * value,
+    double * expectedValue,
+    double * accuracyTarget)
+{
+    return qmckl_probe_check_relative(
+        testName, varName,
+        ,*value, *expectedValue, *accuracyTarget
+    );
+}
+  #+end_src
+
+  #+begin_src f90 :tangle (eval f)
+module qmckl_verificarlo_f
+  interface
+     logical(c_bool) function qmckl_probe &
+          (testName, varName, val) &
+          bind(C, name="qmckl_probe_f")
+
+       use, intrinsic :: iso_c_binding
+       import
+       implicit none
+
+       character(C_CHAR), dimension(*) :: testName
+       character(C_CHAR), dimension(*) :: varName
+
+       real(C_DOUBLE) :: val
+     end function qmckl_probe
+
+     logical(c_bool) function qmckl_probe_check &
+          (testName, varName, val, expectedValue, accuracyTarget) &
+          bind(C, name="qmckl_probe_check_f")
+
+       use, intrinsic :: iso_c_binding
+       import
+       implicit none
+
+       character(C_CHAR), dimension(*) :: testName
+       character(C_CHAR), dimension(*) :: varName
+
+       real(C_DOUBLE) :: val
+       real(C_DOUBLE) :: expectedValue
+       real(C_DOUBLE) :: accuracyTarget
+     end function qmckl_probe_check
+
+     logical(c_bool) function qmckl_probe_check_relative &
+          (testName, varName, val, expectedValue, accuracyTarget) &
+          bind(C, name="qmckl_probe_check_relative_f")
+
+       use, intrinsic :: iso_c_binding
+       import
+       implicit none
+
+       character(C_CHAR), dimension(*) :: testName
+       character(C_CHAR), dimension(*) :: varName
+
+       real(C_DOUBLE) :: val
+       real(C_DOUBLE) :: expectedValue
+       real(C_DOUBLE) :: accuracyTarget
+     end function qmckl_probe_check_relative
+  end interface
+end module qmckl_verificarlo_f
+  #+end_src
+
+* End of files                                                     :noexport:
+
+  #+begin_src c :tangle (eval c)
+#ifndef VFC_CI
+#ifdef __GNUC__
+#pragma GCC diagnostic pop
+#endif
+#endif
+  #+end_src
+
+  #+begin_src c :comments link :tangle (eval h_private_func)
+#endif
+  #+end_src
--- a/org/table_of_contents
+++ b/org/table_of_contents
@ -3,13 +3,15 @@ qmckl_error.org
 qmckl_context.org
 qmckl_memory.org
 qmckl_numprec.org
+qmckl_distance.org
 qmckl_nucleus.org
 qmckl_electron.org
 qmckl_ao.org
 qmckl_mo.org
 qmckl_jastrow.org
 qmckl_sherman_morrison_woodbury.org
-qmckl_distance.org
 qmckl_utils.org
 qmckl_blas.org
+qmckl_trexio.org
+qmckl_verificarlo.org
 qmckl_tests.org
--- a/share/qmckl/test_data/be2/.lock
+++ b/share/qmckl/test_data/be2/.lock
--- a/share/qmckl/test_data/be2/ao.txt
+++ b/share/qmckl/test_data/be2/ao.txt
@ -0,0 +1,70 @@
+rank_ao_shell 1
+dims_ao_shell 0 30
+rank_ao_normalization 1
+dims_ao_normalization 0 30
+ao_cartesian_isSet 1 
+ao_cartesian 1 
+ao_num_isSet 1 
+ao_num 30 
+ao_shell
+0
+1
+2
+3
+3
+3
+4
+4
+4
+5
+5
+5
+5
+5
+5
+6
+7
+8
+9
+9
+9
+10
+10
+10
+11
+11
+11
+11
+11
+11
+ao_normalization
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000002e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.7320508075688772e+00
+  1.7320508075688767e+00
+  9.9999999999999978e-01
+  1.7320508075688772e+00
+  9.9999999999999978e-01
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000002e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.7320508075688776e+00
+  1.7320508075688772e+00
+  1.0000000000000000e+00
+  1.7320508075688776e+00
+  1.0000000000000000e+00
--- a/share/qmckl/test_data/be2/ao_1e_int.txt
+++ b/share/qmckl/test_data/be2/ao_1e_int.txt
--- a/share/qmckl/test_data/be2/basis.txt
+++ b/share/qmckl/test_data/be2/basis.txt
@ -0,0 +1,236 @@
+rank_basis_nucleus_index 1
+dims_basis_nucleus_index 0 2
+rank_basis_nucleus_shell_num 1
+dims_basis_nucleus_shell_num 0 2
+rank_basis_shell_ang_mom 1
+dims_basis_shell_ang_mom 0 12
+rank_basis_shell_prim_num 1
+dims_basis_shell_prim_num 0 12
+rank_basis_shell_factor 1
+dims_basis_shell_factor 0 12
+rank_basis_shell_prim_index 1
+dims_basis_shell_prim_index 0 12
+rank_basis_exponent 1
+dims_basis_exponent 0 50
+rank_basis_coefficient 1
+dims_basis_coefficient 0 50
+rank_basis_prim_factor 1
+dims_basis_prim_factor 0 50
+basis_num_isSet 1 
+basis_num 12 
+basis_prim_num_isSet 1 
+basis_prim_num 50 
+len_basis_type 9
+basis_type
+Gaussian
+basis_nucleus_index
+0
+6
+basis_nucleus_shell_num
+6
+6
+basis_shell_ang_mom
+0
+0
+0
+1
+1
+2
+0
+0
+0
+1
+1
+2
+basis_shell_prim_num
+9
+9
+1
+4
+1
+1
+9
+9
+1
+4
+1
+1
+basis_shell_factor
+  9.9999971897081508e-01
+  9.9999963111699008e-01
+  1.0000000000000000e+00
+  1.0000002163655846e+00
+  1.0000000000000000e+00
+  1.0000000000000002e+00
+  9.9999971897081508e-01
+  9.9999963111699008e-01
+  1.0000000000000000e+00
+  1.0000002163655846e+00
+  1.0000000000000000e+00
+  1.0000000000000002e+00
+basis_shell_prim_index
+0
+9
+18
+19
+23
+24
+25
+34
+43
+44
+48
+49
+basis_exponent
+  2.9400000000000000e+03
+  4.4119999999999999e+02
+  1.0050000000000000e+02
+  2.8430000000000000e+01
+  9.1690000000000005e+00
+  3.1960000000000002e+00
+  1.1590000000000000e+00
+  1.8110000000000001e-01
+  5.8900000000000001e-02
+  2.9400000000000000e+03
+  4.4119999999999999e+02
+  1.0050000000000000e+02
+  2.8430000000000000e+01
+  9.1690000000000005e+00
+  3.1960000000000002e+00
+  1.1590000000000000e+00
+  1.8110000000000001e-01
+  5.8900000000000001e-02
+  5.8900000000000001e-02
+  3.6190000000000002e+00
+  7.1099999999999997e-01
+  1.9510000000000000e-01
+  6.0179999999999997e-02
+  6.0179999999999997e-02
+  2.3540000000000000e-01
+  2.9400000000000000e+03
+  4.4119999999999999e+02
+  1.0050000000000000e+02
+  2.8430000000000000e+01
+  9.1690000000000005e+00
+  3.1960000000000002e+00
+  1.1590000000000000e+00
+  1.8110000000000001e-01
+  5.8900000000000001e-02
+  2.9400000000000000e+03
+  4.4119999999999999e+02
+  1.0050000000000000e+02
+  2.8430000000000000e+01
+  9.1690000000000005e+00
+  3.1960000000000002e+00
+  1.1590000000000000e+00
+  1.8110000000000001e-01
+  5.8900000000000001e-02
+  5.8900000000000001e-02
+  3.6190000000000002e+00
+  7.1099999999999997e-01
+  1.9510000000000000e-01
+  6.0179999999999997e-02
+  6.0179999999999997e-02
+  2.3540000000000000e-01
+basis_coefficient
+  6.8000000000000005e-04
+  5.2360000000000002e-03
+  2.6606000000000001e-02
+  9.9992999999999999e-02
+  2.6970200000000000e-01
+  4.5146900000000001e-01
+  2.9507400000000000e-01
+  1.2586999999999999e-02
+ -3.7559999999999998e-03
+ -1.2300000000000001e-04
+ -9.6599999999999995e-04
+ -4.8310000000000002e-03
+ -1.9314000000000001e-02
+ -5.3280000000000001e-02
+ -1.2072300000000000e-01
+ -1.3343500000000000e-01
+  5.3076699999999999e-01
+  5.8011699999999999e-01
+  1.0000000000000000e+00
+  2.9111000000000001e-02
+  1.6936499999999999e-01
+  5.1345799999999997e-01
+  4.7933799999999999e-01
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  6.8000000000000005e-04
+  5.2360000000000002e-03
+  2.6606000000000001e-02
+  9.9992999999999999e-02
+  2.6970200000000000e-01
+  4.5146900000000001e-01
+  2.9507400000000000e-01
+  1.2586999999999999e-02
+ -3.7559999999999998e-03
+ -1.2300000000000001e-04
+ -9.6599999999999995e-04
+ -4.8310000000000002e-03
+ -1.9314000000000001e-02
+ -5.3280000000000001e-02
+ -1.2072300000000000e-01
+ -1.3343500000000000e-01
+  5.3076699999999999e-01
+  5.8011699999999999e-01
+  1.0000000000000000e+00
+  2.9111000000000001e-02
+  1.6936499999999999e-01
+  5.1345799999999997e-01
+  4.7933799999999999e-01
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+basis_prim_factor
+  2.8455786257606746e+02
+  6.8609889528700521e+01
+  2.2622189630797177e+01
+  8.7749113372175405e+00
+  3.7553599626065184e+00
+  1.7035903455455901e+00
+  7.9610924849766440e-01
+  1.9785586566953522e-01
+  8.5211176837619682e-02
+  2.8455786257606746e+02
+  6.8609889528700521e+01
+  2.2622189630797177e+01
+  8.7749113372175405e+00
+  3.7553599626065184e+00
+  1.7035903455455901e+00
+  7.9610924849766440e-01
+  1.9785586566953522e-01
+  8.5211176837619682e-02
+  8.5211176837619682e-02
+  7.1150149470514927e+00
+  9.3063008649662049e-01
+  1.8482540845270204e-01
+  4.2486926670212505e-02
+  4.2486926670212505e-02
+  1.3093952423233909e-01
+  2.8455786257606746e+02
+  6.8609889528700521e+01
+  2.2622189630797177e+01
+  8.7749113372175405e+00
+  3.7553599626065184e+00
+  1.7035903455455901e+00
+  7.9610924849766440e-01
+  1.9785586566953522e-01
+  8.5211176837619682e-02
+  2.8455786257606746e+02
+  6.8609889528700521e+01
+  2.2622189630797177e+01
+  8.7749113372175405e+00
+  3.7553599626065184e+00
+  1.7035903455455901e+00
+  7.9610924849766440e-01
+  1.9785586566953522e-01
+  8.5211176837619682e-02
+  8.5211176837619682e-02
+  7.1150149470514927e+00
+  9.3063008649662049e-01
+  1.8482540845270204e-01
+  4.2486926670212505e-02
+  4.2486926670212505e-02
+  1.3093952423233909e-01
--- a/share/qmckl/test_data/be2/electron.txt
+++ b/share/qmckl/test_data/be2/electron.txt
@ -0,0 +1,4 @@
+electron_up_num_isSet 1 
+electron_up_num 4 
+electron_dn_num_isSet 1 
+electron_dn_num 4 
--- a/share/qmckl/test_data/be2/metadata.txt
+++ b/share/qmckl/test_data/be2/metadata.txt
@ -0,0 +1,11 @@
+rank_metadata_code 0
+rank_metadata_author 0
+metadata_code_num_isSet 0 
+metadata_author_num_isSet 0 
+len_metadata_package_version 6
+metadata_package_version
+1.1.0
+len_metadata_description 0
+metadata_description
+metadata_code
+metadata_author
--- a/share/qmckl/test_data/be2/mo.txt
+++ b/share/qmckl/test_data/be2/mo.txt
@ -0,0 +1,854 @@
+rank_mo_coefficient 2
+dims_mo_coefficient 0 28
+dims_mo_coefficient 1 30
+rank_mo_occupation 0
+rank_mo_class 0
+rank_mo_symmetry 0
+mo_num_isSet 1 
+mo_num 28 
+len_mo_type 0
+mo_type
+mo_coefficient
+ -7.0721075166082403e-01
+ -8.4640142220538696e-04
+  2.9398577074268899e-04
+  2.4383493049404299e-10
+  2.2224952220095200e-10
+  2.7989678358100701e-04
+ -2.6329911213756698e-10
+ -2.2904776108994999e-10
+ -4.1344564092538202e-04
+ -5.7269518868910298e-05
+ -1.4534593577561000e-18
+  1.3575686263628201e-11
+ -5.7269518868925802e-05
+  9.2284264952617201e-12
+  1.1453903773783699e-04
+ -7.0721075166061498e-01
+ -8.4640137486997598e-04
+  2.9398147898855202e-04
+ -1.5386527980984601e-10
+ -5.7381766191219903e-11
+ -2.7989467487437902e-04
+  2.0567257857029200e-10
+  1.0069577755683501e-10
+  4.1344292069720498e-04
+ -5.7269890490102097e-05
+  9.4846217292739991e-19
+ -3.1091800440165801e-12
+ -5.7269890490100898e-05
+ -1.8692448451225200e-12
+  1.1453978098020499e-04
+  7.0755922441833596e-01
+  2.3295864170073300e-03
+ -4.5739491884162096e-03
+  1.6792264360620400e-10
+  1.7374668227397101e-10
+ -1.4548032295907600e-03
+ -1.6381999029192999e-10
+ -1.7763418845587500e-10
+  2.4599715411151202e-03
+ -2.7013636561849401e-04
+ -8.6882900914044800e-17
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+  1.7320508075688770e+00
+  1.0000000000000000e+00
+  1.7320508075688770e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  2.2360679774997898e+00
+  2.2360679774997898e+00
+  2.2360679774997902e+00
+  3.8729833462074170e+00
+  2.2360679774997898e+00
+  9.9999999999999989e-01
+  2.2360679774997902e+00
+  2.2360679774997898e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  2.2360679774997894e+00
+  2.2360679774997894e+00
+  2.2360679774997894e+00
+  3.8729833462074175e+00
+  2.2360679774997894e+00
+  1.0000000000000000e+00
+  2.2360679774997894e+00
+  2.2360679774997894e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.7320508075688774e+00
+  1.7320508075688774e+00
+  1.0000000000000000e+00
+  1.7320508075688774e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.7320508075688772e+00
+  1.7320508075688772e+00
+  1.0000000000000000e+00
+  1.7320508075688772e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.7320508075688776e+00
+  1.7320508075688776e+00
+  1.0000000000000000e+00
+  1.7320508075688776e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.7320508075688774e+00
+  1.7320508075688774e+00
+  1.0000000000000000e+00
+  1.7320508075688774e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  2.2360679774997898e+00
+  2.2360679774997898e+00
+  2.2360679774997898e+00
+  3.8729833462074170e+00
+  2.2360679774997898e+00
+  1.0000000000000000e+00
+  2.2360679774997898e+00
+  2.2360679774997898e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  2.2360679774997902e+00
+  2.2360679774997898e+00
+  2.2360679774997902e+00
+  3.8729833462074170e+00
+  2.2360679774997898e+00
+  1.0000000000000002e+00
+  2.2360679774997902e+00
+  2.2360679774997902e+00
+  1.0000000000000000e+00
--- a/share/qmckl/test_data/chbrclf/basis.txt
+++ b/share/qmckl/test_data/chbrclf/basis.txt
--- a/share/qmckl/test_data/chbrclf/electron.txt
+++ b/share/qmckl/test_data/chbrclf/electron.txt
@ -0,0 +1,4 @@
+electron_up_num_isSet 1 
+electron_up_num 34 
+electron_dn_num_isSet 1 
+electron_dn_num 34 
--- a/share/qmckl/test_data/chbrclf/metadata.txt
+++ b/share/qmckl/test_data/chbrclf/metadata.txt
@ -0,0 +1,11 @@
+rank_metadata_code 0
+rank_metadata_author 0
+metadata_code_num_isSet 0 
+metadata_author_num_isSet 0 
+len_metadata_package_version 6
+metadata_package_version
+0.3.0
+len_metadata_description 0
+metadata_description
+metadata_code
+metadata_author
--- a/share/qmckl/test_data/chbrclf/mo.txt
+++ b/share/qmckl/test_data/chbrclf/mo.txt
--- a/share/qmckl/test_data/chbrclf/nucleus.txt
+++ b/share/qmckl/test_data/chbrclf/nucleus.txt
@ -0,0 +1,39 @@
+rank_nucleus_charge 1
+dims_nucleus_charge 0 5
+rank_nucleus_coord 2
+dims_nucleus_coord 0 5
+dims_nucleus_coord 1 3
+rank_nucleus_label 1
+dims_nucleus_label 0 5
+nucleus_num_isSet 1 
+nucleus_num 5 
+len_nucleus_point_group 0
+nucleus_point_group
+nucleus_charge
+  6.0000000000000000e+00
+  1.0000000000000000e+00
+  9.0000000000000000e+00
+  1.7000000000000000e+01
+  3.5000000000000000e+01
+nucleus_coord
+  1.0962433534584579e+00
+  8.9070540169738155e-01
+  7.7770922802588915e-01
+  1.1684592373426630e+00
+  1.1256607200533930e+00
+  2.8333703148293430e+00
+  1.4870972977121319e+00
+  3.1196524844787969e+00
+ -3.8554381384115000e-01
+  3.4976638499838888e+00
+ -1.3029208100731819e+00
+ -1.2722203194390641e-01
+ -2.3025745920813350e+00
+ -3.5420270605050352e-01
+ -5.3341299343176142e-02
+nucleus_label
+C
+H
+F
+Cl
+Br
--- a/tools/build_doc.sh
+++ b/tools/build_doc.sh
@ -36,10 +36,17 @@ do
    exported=${i%.org}.exported
    exported=$(dirname $exported)/.$(basename $exported)
    NOW=$(date +"%m%d%H%M.%S")
-    extract_doc ${i} > $exported
+    extract_doc ${i} &> $exported
+    rc=$?

    # Make log file older than the exported files
    touch -t ${NOW} $exported
+
+    # Fail if tangling failed
+    if [[ $rc -ne 0 ]] ; then
+       cat $exported
+       exit rc
+    fi
 done


--- a/tools/build_makefile.py
+++ b/tools/build_makefile.py
@ -134,7 +134,7 @@ def main():
                DEPS[fo] += [f90, "$(src_qmckl_fo)"]
            else:
                DEPS[fo]  = [f90, "$(src_qmckl_fo)"]
-                                                        
+
        if "(eval fh_func)" in grep:
            FH_FUNC_FILES += [fh_func]

@ -151,7 +151,7 @@ def main():
            else:
                DEPS[fh_type]  = [tangled]

-        
+
        if "(eval c_test)" in grep:
            C_TEST_FILES += [c_test]

@ -164,7 +164,7 @@ def main():
                TESTS[c_test_x] += [c_test, "$(qmckl_h)"]
            else:
                TESTS[c_test_x]  = [c_test, "$(qmckl_h)"]
-        
+
        if "(eval f_test)" in grep:
            F_TEST_FILES += [f_test]

@ -181,20 +181,20 @@ def main():
    output = ["",
              "## Source files",
              "",
-              "ORG_FILES="+" ".join(ORG_FILES), 
+              "ORG_FILES="+" ".join(ORG_FILES),
              "TANGLED_FILES="+" ".join(TANGLED_FILES),
-              "EXPORTED_FILES="+" ".join(EXPORTED_FILES), 
-              "C_FILES="+" ".join(C_FILES), 
-              "F_FILES="+" ".join(F_FILES), 
-              "C_O_FILES="+" ".join(C_O_FILES), 
-              "FH_FUNC_FILES="+" ".join(FH_FUNC_FILES), 
-              "FH_TYPE_FILES="+" ".join(FH_TYPE_FILES), 
-              "H_FUNC_FILES="+" ".join(H_FUNC_FILES), 
-              "H_TYPE_FILES="+" ".join(H_TYPE_FILES), 
-              "H_PRIVATE_FUNC_FILES="+" ".join(H_PRIVATE_FUNC_FILES), 
-              "H_PRIVATE_TYPE_FILES="+" ".join(H_PRIVATE_TYPE_FILES), 
-              "C_TEST_FILES="+" ".join(C_TEST_FILES), 
-              "F_TEST_FILES="+" ".join(F_TEST_FILES), 
+              "EXPORTED_FILES="+" ".join(EXPORTED_FILES),
+              "C_FILES="+" ".join(C_FILES),
+              "F_FILES="+" ".join(F_FILES),
+              "C_O_FILES="+" ".join(C_O_FILES),
+              "FH_FUNC_FILES="+" ".join(FH_FUNC_FILES),
+              "FH_TYPE_FILES="+" ".join(FH_TYPE_FILES),
+              "H_FUNC_FILES="+" ".join(H_FUNC_FILES),
+              "H_TYPE_FILES="+" ".join(H_TYPE_FILES),
+              "H_PRIVATE_FUNC_FILES="+" ".join(H_PRIVATE_FUNC_FILES),
+              "H_PRIVATE_TYPE_FILES="+" ".join(H_PRIVATE_TYPE_FILES),
+              "C_TEST_FILES="+" ".join(C_TEST_FILES),
+              "F_TEST_FILES="+" ".join(F_TEST_FILES),
              "TESTS="+" ".join(TESTS.keys()).replace("$(srcdir)/",""),
              "HTML_FILES="+" ".join(HTML.values()),
              "TEXT_FILES="+" ".join(TEXT.values()),
@ -234,10 +234,17 @@ def main():
        prefix = "tests_" + f.rsplit("/",1)[-1]
        output += [ prefix + "_SOURCES = " + \
                    " ".join(TESTS[f]).replace("$(srcdir)",""),
-                    prefix + "_LDADD   = src/libqmckl.la", 
+                    prefix + "_LDADD   = src/libqmckl.la",
                    prefix + "_LDFLAGS = -no-install",
                    "" ]

+    tmp = "EXTRA_DIST += "
+    for dir in glob("share/qmckl/test_data/*"):
+      for f in glob("%s/*"%(dir)):
+        tmp += " \\\n   "+f
+    tmp += "\n"
+    output += tmp.split("\n")
+
    output+= ["",
              "## Documentation",
              "",
--- a/tools/ci_install.sh
+++ b/tools/ci_install.sh
@ -0,0 +1,18 @@
+#!/bin/bash
+
+# This scripts is meant to be used by Verificarlo CI to automatically install
+# the library dependencies and build it with Verificarlo with vfc_probes support
+# enabled.
+
+./autogen.sh
+QMCKL_DEVEL=1 ./configure --prefix=$PWD/_install \
+--enable-silent-rules --enable-maintainer-mode --enable-vfc_ci --host=x86_64 \
+CC="verificarlo-f" FC="verificarlo-f"
+
+make all
+# Here we build the test suite, but expect it to fail because it is run without
+# specifying VFC_BACKENDS. However, the generated executables will be reused
+# individually by the CI.
+make check
+
+exit 0
--- a/tools/qmckl_probes.c
+++ b/tools/qmckl_probes.c
@ -0,0 +1,141 @@
+#include <stdbool.h>
+#include <stdlib.h>
+#include <stdio.h>
+
+#ifdef VFC_CI
+#include <vfc_probes.h>
+vfc_probes probes;
+#endif
+
+
+// QMCkl is a wrapper to Verificarlo's vfc_probes system. The goal of QMCkl 
+// probes isto simplify the use of vfc_probes, and to provide functions that 
+// can be called either wit or without vfc_ci support by using #ifndef 
+// statements : 
+//
+// - when vfc_ci is disabled, qmckl_probes functions will either return false 
+// (no error) or perform a check based on a reference value
+// - when vfc_ci is enabled, qmckl_probe functions will simply encapsulate 
+// calls to vfc_probe 
+//
+// Moreover, one does not have to worry about the life cycle of the probes 
+// structure, as it is automatically created, dumped and freed by this wrapper.
+//
+// vfc_ci support can be enabled by using the following configure command : 
+// QMCKL_DEVEL=1 ./configure --prefix=$PWD/_install --enable-silent-rules 
+// --enable-maintainer-mode CC=verificarlo-f FC=verificarlo-f --host=x86_64
+// 
+// Finally, this wrapper also comes with a Fortran interface (in its dedicated 
+// file).
+//
+// To learn more about Verificarlo CI : 
+// https://github.com/verificarlo/verificarlo/blob/master/doc/06-Postprocessing.md#verificarlo-ci
+
+
+// Automatically initialize the vfc_probe object if VFC_CI is defined
+#ifdef VFC_CI
+void __attribute__((constructor)) qmckl_init_probes(){
+	probes = vfc_init_probes();
+}
+#endif
+
+
+// Standard probe, without check
+// - if VFC_CI is defined, place a standard probe
+// - if VFC_CI is undefined, return false (no error)
+bool qmckl_probe(
+    char * testName,
+    char * varName,
+    double value
+) {
+#ifdef VFC_CI
+    return vfc_probe(&probes, testName, varName, value);
+#else
+	return false;
+#endif
+}
+
+
+// Probe with absolute check
+// - if VFC_CI is defined, place a probe with an absolute check
+// - if VFC_CI is undefined, perform an absolute check based on target value
+// and accuracy
+bool qmckl_probe_check(
+    char * testName,
+    char * varName,
+    double value,
+    double expectedValue,
+    double accuracyTarget
+) {
+#ifdef VFC_CI
+    return vfc_probe_check(&probes, testName, varName, value, accuracyTarget);
+#else
+    return !(abs(value - expectedValue) < accuracyTarget);
+#endif
+}
+
+
+// Probe with relative check
+// - if VFC_CI is defined, place a probe with a relative check
+// - if VFC_CI is undefined, perform a relative check based on target value
+// and accuracy
+bool qmckl_probe_check_relative (
+    char * testName,
+    char * varName,
+    double value,
+    double expectedValue,
+    double accuracyTarget
+) {
+#ifdef VFC_CI
+    return vfc_probe_check_relative(&probes, testName, varName, value, accuracyTarget);
+#else
+    return !(abs(value - expectedValue) / abs(expectedValue) < accuracyTarget);
+#endif
+}
+
+
+// Automatically delete and dump the vfc_probe object if VFC_CI is defined
+#ifdef VFC_CI
+void __attribute__((destructor)) qmckl_dump_probes(){
+    vfc_dump_probes(&probes);
+}
+#endif
+
+
+// Fortran wrappers
+
+bool qmckl_probe_f(
+    char * testName,
+    char * varName,
+    double * value
+) {
+    return qmckl_probe(testName, varName, *value);
+}
+
+
+bool qmckl_probe_check_f(
+    char * testName,
+    char * varName,
+    double * value,
+    double * expectedValue,
+    double * accuracyTarget
+) {
+    return qmckl_probe_check(
+        testName, varName,
+        *value, *expectedValue, *accuracyTarget
+    );
+}
+
+
+bool qmckl_probe_check_relative_f(
+    char * testName,
+    char * varName,
+    double * value,
+    double * expectedValue,
+    double * accuracyTarget
+) {
+    return qmckl_probe_check_relative(
+        testName, varName,
+        *value, *expectedValue, *accuracyTarget
+    );
+}
--- a/tools/qmckl_probes.h
+++ b/tools/qmckl_probes.h
@ -0,0 +1,65 @@
+#include <stdbool.h>
+
+
+#ifdef VFC_CI
+#include <vfc_probes.h>
+extern vfc_probes * probes;
+#endif
+
+// Wrappers to Verificarlo functions
+
+#ifdef VFC_CI
+void qmckl_init_probes() __attribute__((constructor));
+#endif
+
+bool qmckl_probe(
+    char * testName,
+    char * varName,
+    double value
+);
+
+bool qmckl_probe_check(
+    char * testName,
+    char * varName,
+    double value,
+    double expectedValue,
+    double accuracyTarget
+);
+
+bool qmckl_probe_check_relative(
+    char * testName,
+    char * varName,
+    double value,
+    double expectedValue,
+    double accuracyTarget
+);
+
+#ifdef VFC_CI
+void qmckl_dump_probes() __attribute__((destructor));
+#endif
+
+
+// Fortran wrappers
+
+bool qmckl_probe_f(
+    char * testName,
+    char * varName,
+    double * value
+);
+
+bool qmckl_probe_check_f(
+    char * testName,
+    char * varName,
+    double * value,
+    double * expectedValue,
+    double * accuracyTarget
+);
+
+
+bool qmckl_probe_check_relative_f(
+    char * testName,
+    char * varName,
+    double * value,
+    double * expectedValue,
+    double * accuracyTarget
+);
--- a/tools/qmckl_probes_f.f90
+++ b/tools/qmckl_probes_f.f90
@ -0,0 +1,49 @@
+module qmckl_probes_f
+    interface
+        logical(c_bool) function qmckl_probe &
+             (testName, varName, val) &
+             bind(C, name="qmckl_probe_f")
+
+            use, intrinsic :: iso_c_binding
+            import
+            implicit none
+
+            character(C_CHAR), dimension(*) :: testName
+            character(C_CHAR), dimension(*) :: varName
+
+            real(C_DOUBLE) :: val
+        end function qmckl_probe
+
+        logical(c_bool) function qmckl_probe_check &
+             (testName, varName, val, expectedValue, accuracyTarget) &
+             bind(C, name="qmckl_probe_check_f")
+
+            use, intrinsic :: iso_c_binding
+            import
+            implicit none
+
+            character(C_CHAR), dimension(*) :: testName
+            character(C_CHAR), dimension(*) :: varName
+
+            real(C_DOUBLE) :: val
+            real(C_DOUBLE) :: expectedValue
+            real(C_DOUBLE) :: accuracyTarget
+        end function qmckl_probe_check
+
+        logical(c_bool) function qmckl_probe_check_relative &
+             (testName, varName, val, expectedValue, accuracyTarget) &
+             bind(C, name="qmckl_probe_check_relative_f")
+
+            use, intrinsic :: iso_c_binding
+            import
+            implicit none
+
+            character(C_CHAR), dimension(*) :: testName
+            character(C_CHAR), dimension(*) :: varName
+
+            real(C_DOUBLE) :: val
+            real(C_DOUBLE) :: expectedValue
+            real(C_DOUBLE) :: accuracyTarget
+        end function qmckl_probe_check_relative
+    end interface
+end module qmckl_probes_f
--- a/tools/tangle.sh
+++ b/tools/tangle.sh
@ -35,8 +35,13 @@ do
    tangled=${i%.org}.tangled
    tangled=$(dirname $tangled)/.$(basename $tangled)
    NOW=$(date +"%m%d%H%M.%S")
-    tangle ${i} > $tangled
-
+    tangle ${i} &> $tangled 
+    rc=$?
    # Make log file older than the tangled files
    touch -t ${NOW} $tangled
+    # Fail if tangling failed
+    if [[ $rc -ne 0 ]] ; then
+       cat $tangled
+       exit rc
+    fi
 done
--- a/vfc_tests_config.json
+++ b/vfc_tests_config.json
@ -0,0 +1,19 @@
+{
+    "make_command": "tools/ci_install.sh",
+    "executables": [
+        {
+            "executable": "tests/test_qmckl_distance",
+            "vfc_backends": [{
+                "name": "libinterflop_mca.so",
+                "repetitions": 25
+            }]
+        },
+        {
+            "executable": "tests/test_qmckl_ao",
+            "vfc_backends": [{
+                "name": "libinterflop_mca.so",
+                "repetitions": 25
+            }]
+        }
+    ]
+}